1-tert-Butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate

HCID 10868942

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Basic information

CAS: 146256-98-6
Standard SMILES: CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1=O
InChIKey: CWRFSVAKVCSOPI-UHFFFAOYSA-N
Molecular formula: C12H19NO5
Average molar mass: 257.28 g/mol
Monoisotopic mass: 257.12632271

Names & identifiers

Preferred name: 1-tert-Butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
IUPAC: 1-O-tert-butyl 3-O-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
English name: 1-tert-Butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
Molecular formula: C12H19NO5
Molecular weight: 257.28

Names & synonyms

146256-98-61-tert-butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylateDTXSID50446535RefChem:436630DTXCID50397356808-003-6Ethyl N-Boc-4-Oxopyrrolidine-3-carboxylateMFCD06656201Ethyl N-Boc-4-oxo-pyrrolidine-3-carboxylate4-Oxo-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl esterETHYL 1-BOC-4-OXOPYRROLIDINE-3-CARBOXYLATE1,3-Pyrrolidinedicarboxylic acid, 4-oxo-, 1-(1,1-dimethylethyl) 3-ethyl ester

Show more names

O1-tert-Butyl O3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate1-BoEOPCEthyl 1-Boc-4-Oxopyrrolid...EOPC Ethyl N-Boc-4-Oxopyrrolidine-3-carboxylateEthyl N-Boc-4-Oxopyrrolidine-3-carboxylate(EOPC)Ethyl -N-Boc-4-Oxopyrrolidine-3-carboxylateEthyl N-Boc-4-Oxopyrrolidine-3-carboxylate USP/EP/BP

1-O-tert-butyl 3-O-ethyl 4-oxopyrrolidine-1,3-dicarboxylate1,3-Pyrrolidinedicarboxylic acid 4-oxo-1-(1,1-dimethylethyl) 3-ethyl esterSCHEMBL12244641-(tert-butyl) 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylateCWRFSVAKVCSOPI-UHFFFAOYSA-NCS-D09324-Oxopyrrolidine-1,3-dicarboxylic Acid 1-tert-Butyl 3-Ethyl EsterAKOS005137942

Database identifiers

CAS: 146256-98-6
PubChem CID: 10868942
DTXSID: DTXSID50446535
EC Number: 808-003-6
Nikkaji: J1.337.496A

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 72.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 358

Physicochemical properties

Melting point: 54 to · 54.0 to 59.0 °C
Boiling point: 120 °C/0.4mmHg · 120°C/0.4mmHg(lit.)
Density: 1.182 · 1.182
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
form: powder to crystal
pka: 11.19 · 11.19±0.20(Predicted)
color: White to Light yellow
InChI: InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-13(7-9(8)14)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3
InChIKey: CWRFSVAKVCSOPI-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC(=O)C(C(OCC)=O)C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 271 · P271-P260-P280
Risk Statements: 36 · 36/38
Safety Statements: 36 · 36
HazardClass: IRRITANT
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.