benzyl N-(3-oxobutan-2-yl)carbamate

C12H15NO3 — CID 18726564

IUPACbenzyl N-(3-oxobutan-2-yl)carbamate
SMILESCC(=O)C(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)
InChIKeyAXDXPDSBSVDTCF-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.89
Rot. Bonds4

About benzyl N-(3-oxobutan-2-yl)carbamate

benzyl N-(3-oxobutan-2-yl)carbamate (PubChem CID 18726564) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is benzyl N-(3-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-oxobutan-2-yl)carbamate
PubChem CID18726564
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namebenzyl N-(3-oxobutan-2-yl)carbamate
SMILESCC(=O)C(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)
InChIKeyAXDXPDSBSVDTCF-UHFFFAOYSA-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-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
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
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-oxobutan-2-yl)carbamate?
The IUPAC name of benzyl N-(3-oxobutan-2-yl)carbamate (CID 18726564) is benzyl N-(3-oxobutan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(3-oxobutan-2-yl)carbamate?
The canonical SMILES for benzyl N-(3-oxobutan-2-yl)carbamate is CC(=O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-oxobutan-2-yl)carbamate?
The InChIKey is AXDXPDSBSVDTCF-UHFFFAOYSA-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).
What are the key properties of benzyl N-(3-oxobutan-2-yl)carbamate?
benzyl N-(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-(3-oxobutan-2-yl)carbamate is sourced from PubChem (CID 18726564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).