Benzyl 1-methyl-2-oxoethylcarbamate

HCID 563116

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Basic information

CAS: 82353-55-7
Standard SMILES: CC(C=O)NC(=O)OCc1ccccc1
InChIKey: XTXJPZGMVKIPHE-UHFFFAOYSA-N
Molecular formula: C11H13NO3
Average molar mass: 207.23 g/mol
Monoisotopic mass: 207.08954328

Names & identifiers

Preferred name: Benzyl 1-methyl-2-oxoethylcarbamate
IUPAC: benzyl N-(1-oxopropan-2-yl)carbamate
English name: (S)-(1-METHYL-2-OXO-ETHYL)-CARBAMIC ACID BENZYL ESTER
Molecular formula: C11H13NO3
Molecular weight: 207.23

Names & synonyms

Benzyl 1-methyl-2-oxoethylcarbamate82353-55-7DTXSID90340265RefChem:328393DTXCID10291346105499-10-3benzyl N-(1-oxopropan-2-yl)carbamate(1-Methyl-2-oxo-ethyl)-carbamic acid benzyl esterbenzyl (1-oxopropan-2-yl)carbamateN-Benzyloxycarbonyl-D-alaninalMFCD24549682[1-methyl-2-oxo-ethyl]-carbamic acid benzyl ester

Show more names

CBZ-L-alaninal(R)-benzyl 1-oxopropan-2-ylcarbamate(S)-Benzyl (1-oxopropan-2-yl)carbamate(R)-(1-Methyl-2-oxo-ethyl)-carbamic acid benzyl ester(S)-(1-METHYL-2-OXO-ETHYL)-CARBAMIC ACID BENZYL ESTERCarbamic acid, N-[(1R)-1-methyl-2-oxoethyl]-, phenylmethyl ester

(1-Methyl-2-oxoethyl)carbamic acid benZyl esterN-Cbz-2-AminopropionaldehydeSCHEMBL937783SCHEMBL3516128benzyl(1-oxopropan-2-yl)carbamateBenzyl 1-methyl-2-oxoethylcarbamate #SB30412SB30700

Database identifiers

CAS: 82353-55-7
PubChem CID: 563116
DTXSID: DTXSID90340265
Nikkaji: J1.506.861B

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 212

Physicochemical properties

Boiling point: 347.2 · 347.2±35.0 °C(Predicted)
Density: 1.14 · 1.140±0.06 g/cm3(Predicted)
pka: 11.22 · 11.22±0.46(Predicted)

Chemistry & industry

Applications · 1 item

UsesN-Benzyloxycarbonyl-D-alaninal is an intermediate in the synthesis of (R)-1,1-Diethoxy-2-propanamine (D442115), which can be used for the synthesis of N-protected α-amino aldehydes occur as C-terminal units of peptide aldehydes with enzyme inhibitor activity, such as Leupeptin. They can also be used for the preparation of amino sugars, and unusual amino acids.