1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate

HCID 6420876

Notes Reactions

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Basic information

CAS: 98977-34-5
Standard SMILES: CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChIKey: ABBVAMUCDQETDO-UHFFFAOYSA-N
Molecular formula: C13H21NO5
Average molar mass: 271.31 g/mol
Monoisotopic mass: 271.14197277

Names & identifiers

Preferred name: 1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate
IUPAC: 1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate
English name: N-Boc-3-carboethoxy-4-piperidone
Molecular formula: C13H21NO5
Molecular weight: 271.31

Names & synonyms

98977-34-5RefChem:4192181-(1,1-dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylateN-Boc-3-Carboethoxy-4-piperidone1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylateMFCD018621894-Oxo-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylateO1-tert-butyl O3-ethyl 4-oxopiperidine-1,3-dicarboxylate1-N-Boc-4-oxo-3-piperidinecarboxylic acid ethyl esterEthyl 1-tert-Butoxycarbonyl-4-oxo-3-piperidinecarboxylateEthyl 1-Boc-4-oxo-3-piperidinecarboxylate

Show more names

N-Boc-3-carboethoxy piperidone4-oxopiperidine-1,3-dicarboxyLN-Boc-3-Carboethxy-4-PiperidoneN-BOC-3-CARBETHOXY-4-PIPERIDONEN-Boc-3-carboethoxy-4-piperidon

1-tert-butoxycarbonyl-3-ethoxycarbonyl-4-piperidoneN-Boc-4-Oxo-3-piperidinecarboxylic acid ethyl esterEthyl N-Boc-4-oxopiperidine-3-carboxylateSCHEMBL183637DTXSID204235901-(1,1-Dimethylethyl) 3-ethyl 4-oxopiperidine-1,3-dicarboxylate4-oxopiperidine-1,3-dicarboxylic acid 1-tert-butyl 3-ethyl ester1-Boc-3-ethoxycarbonyl-4-piperidone

Database identifiers

CAS: 98977-34-5
PubChem CID: 6420876
DTXSID: DTXSID20423590
EC Number: 619-384-1
Nikkaji: J887.394A

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 72.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 372

Physicochemical properties

Melting point: 62 to · 62.0 to 66.0 °C
Boiling point: 364.6 · 364.6±42.0 °C(Predicted)
Density: 1.152 · 1.152±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 11.08 · 11.08±0.20(Predicted)
color: White to Yellow
InChI: InChI=1S/C13H21NO5/c1-5-18-11(16)9-8-14(7-6-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3
InChIKey: ABBVAMUCDQETDO-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=O)C(C(OCC)=O)C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Risk Statements: 36 · 36/38
Safety Statements: 36 · 36
RIDADR: 3259 · UN3259
HazardClass: 8 · 8
HS Code: 29333990 · 29333990
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

ridadr: UN3259
hs_code: 29333990
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 36
hazard_class: 8
Hazard statements: H315-H319
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 2 items

Uses1-N-Boc-4-oxo-3-piperidinecarboxylic acid ethyl ester is a heterocyclic organic compound that can be used as a pharmaceutical intermediate.

DescriptionN-Boc-3-Carboethoxy-4-piperidone has several applications in scientific research. It is used as a biochemical reagent, a pharmaceutical intermediate, and a building block in organic synthesis. In biochemical research, N-Boc-3-Carboethoxy-4-piperidone can be a substrate for various enzymes, such as proteases and glycosidases. It can also be used as a starting material for synthesising various pharmaceuticals, such as antibiotics and anti-inflammatory drugs. Finally, it can be used as a building block in organic synthesis, as it can be used to synthesize various polymers and other organic compounds.