benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate

C12H14ClNO3 — CID 14021709

IUPACbenzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C12H14ClNO3/c1-9(11(15)7-13)14-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)
InChIKeyASDQMJAOUJQRCM-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.11
Rot. Bonds5

About benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate

benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate (PubChem CID 14021709) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
PubChem CID14021709
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namebenzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C12H14ClNO3/c1-9(11(15)7-13)14-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)
InChIKeyASDQMJAOUJQRCM-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid
CID 159422022
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate?
The IUPAC name of benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate (CID 14021709) is benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate?
The canonical SMILES for benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate is CC(NC(=O)OCc1ccccc1)C(=O)CCl.
What is the InChIKey of benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate?
The InChIKey is ASDQMJAOUJQRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-9(11(15)7-13)14-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16).
What are the key properties of benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate?
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate has a molecular weight of 255.70 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate is sourced from PubChem (CID 14021709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).