benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate

C12H14ClNO3 — CID 58137041

IUPACbenzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
SMILESCN(CCC(=O)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C12H14ClNO3/c1-14(8-7-11(13)15)12(16)17-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyDEJOJYWTBZNGMR-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.41
Rot. Bonds5

About benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate

benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate (PubChem CID 58137041) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
PubChem CID58137041
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namebenzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
SMILESCN(CCC(=O)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C12H14ClNO3/c1-14(8-7-11(13)15)12(16)17-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyDEJOJYWTBZNGMR-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379
benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
CID 84715697
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
benzyl N-[2-(furan-2-yl)ethyl]-N-methylcarbamate
CID 110733313
3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid
CID 91242324
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150
1-[3-[methyl(phenylmethoxycarbonyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 166316891
6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid
CID 87797194
benzyl N-methyl-N-[2-[2-(1-methylcyclopropyl)phenoxy]ethyl]carbamate
CID 58072139

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate?
The IUPAC name of benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate (CID 58137041) is benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate is CN(CCC(=O)Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate?
The InChIKey is DEJOJYWTBZNGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-14(8-7-11(13)15)12(16)17-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate?
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate has a molecular weight of 255.70 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate is sourced from PubChem (CID 58137041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).