tert-Butyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate

HCID 22278899CAS 324769-06-4

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Basic information

Standard SMILES: CC(C)(C)OC(=O)N1CCC(=O)C(C)(C)C1
InChIKey: MXCAGVCUIHYAGH-UHFFFAOYSA-N
Molecular formula: C12H21NO3
Average molar mass: 227.3 g/mol
Monoisotopic mass: 227.15214353

Names & identifiers

Preferred name: tert-Butyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
IUPAC: tert-butyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
English name: 1-(tert-Butoxycarbonyl)-3,3-dimethyl-4-oxopiperidine
Molecular formula: C12H21NO3
Molecular weight: 227.3

Names & synonyms

324769-06-4tert-butyl 3,3-dimethyl-4-oxopiperidine-1-carboxylateDTXSID40624244RefChem:383269DTXCID00574998815-564-01-(TERT-BUTOXYCARBONYL)-3,3-DIMETHYL-4-OXOPIPERIDINEN-Boc-3,3-dimethyl-4-piperidoneMFCD09880282tert-Butyl 3,3-dimethyl-4-oxo-piperidine-1-carboxylate3,3-Dimethyl-4-oxo-piperidine-1-carboxylic acid tert-butyl ester1,1-dimethylethyl 3,3-dimethyl-4-oxo-1-piperidinecarboxylate

Show more names

EOS-608071-boc-3,3-dimethyl4-piperidine1-BOC-3,3-dimethyl-4-oxopiperidineN-BOC-3,3-dimethyl-4-oxopiperidine3,3-Dimethylpiperidin-4-one, N-BOC protectedtert-butyl 3,3-diMethyl-4-oxopiperidine-1-carb1-tert-Butoxycarbonyl-3,3-dimethyl-4-piperidone

SCHEMBL517374MXCAGVCUIHYAGH-UHFFFAOYSA-N3,3-Dimethyl-4-oxo-1-piperidinecarboxylic acid tert-butyl esterCS-B13071-Boc-3,3-dimethylpiperidin-4-oneAKOS015841225PB328121-(Boc)-3,3-Dimethyl-4-oxopiperidine

Database identifiers

CAS: 324769-06-4
PubChem CID: 22278899
DTXSID: DTXSID40624244
EC Number: 815-564-0

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 46.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 302

Physicochemical properties

Boiling point: 303 ℃ · 303℃
Density: 1.035 · 1.035
Flash point: 137 ℃ · 137℃
storage temp.: 2 · 2-8°C
pka: -1.51 · -1.51±0.40(Predicted)
form: solid
color: off white
InChI: InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-6-9(14)12(4,5)8-13/h6-8H2,1-5H3
InChIKey: MXCAGVCUIHYAGH-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=O)C(C)(C)C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990