ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate

C14H17ClN2O3 — CID 40896854

IUPACethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
SMILESCCOC(=O)NC[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H17ClN2O3/c1-2-20-14(19)16-8-10-7-13(18)17(9-10)12-5-3-11(15)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyKBJCKRRRZNVCNS-JTQLQIEISA-N
MW296.75 g/mol
LogP2.44
Rot. Bonds4

About ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate

ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate (PubChem CID 40896854) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
PubChem CID40896854
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nameethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
SMILESCCOC(=O)NC[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H17ClN2O3/c1-2-20-14(19)16-8-10-7-13(18)17(9-10)12-5-3-11(15)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyKBJCKRRRZNVCNS-JTQLQIEISA-N
XLogP2.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896124
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805238
3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea
CID 16920179
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 16918798
methyl N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 16919084
4-chloro-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918995
1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920051
methyl 2-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]acetate
CID 10423122
2,4-dichloro-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918546
2-ethoxy-N-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 40896977
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-ethylsulfanylbenzamide
CID 16918926
1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea
CID 16920167

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate (CID 40896854) is ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate is CCOC(=O)NC[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate?
The InChIKey is KBJCKRRRZNVCNS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-2-20-14(19)16-8-10-7-13(18)17(9-10)12-5-3-11(15)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,16,19)/t10-/m0/s1.
What are the key properties of ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate?
ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate has a molecular weight of 296.75 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 40896854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).