benzyl N-[(2S)-3-oxobutan-2-yl]carbamate

C12H15NO3 — CID 59895800

IUPACbenzyl N-[(2S)-3-oxobutan-2-yl]carbamate
SMILESCC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(10(2)14)13-12(15)16-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyAXDXPDSBSVDTCF-VIFPVBQESA-N
MW221.26 g/mol
LogP1.89
Rot. Bonds4

About benzyl N-[(2S)-3-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-oxobutan-2-yl]carbamate (PubChem CID 59895800) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is benzyl N-[(2S)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-oxobutan-2-yl]carbamate
PubChem CID59895800
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namebenzyl N-[(2S)-3-oxobutan-2-yl]carbamate
SMILESCC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(10(2)14)13-12(15)16-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyAXDXPDSBSVDTCF-VIFPVBQESA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 11013114
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-oxobutan-2-yl]carbamate (CID 59895800) is benzyl N-[(2S)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-oxobutan-2-yl]carbamate is CC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-oxobutan-2-yl]carbamate?
The InChIKey is AXDXPDSBSVDTCF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(10(2)14)13-12(15)16-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,13,15)/t9-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate has a molecular weight of 221.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59895800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).