methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C13H14ClNO3 — CID 91664291

IUPACmethyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)10-6-12(16)15(8-10)7-9-3-2-4-11(14)5-9/h2-5,10H,6-8H2,1H3/t10-/m0/s1
InChIKeyYCDZSTLUFJYUFQ-JTQLQIEISA-N
MW267.71 g/mol
LogP1.86
Rot. Bonds3

About methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 91664291) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID91664291
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)10-6-12(16)15(8-10)7-9-3-2-4-11(14)5-9/h2-5,10H,6-8H2,1H3/t10-/m0/s1
InChIKeyYCDZSTLUFJYUFQ-JTQLQIEISA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 50873960
N-[2-(3-chlorophenyl)ethyl]-1-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183307
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
N-methoxymethanamine;methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 123682959
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 154854179
methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694167
methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694327
methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693910
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 91664291) is methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@H]1CC(=O)N(Cc2cccc(Cl)c2)C1.
What is the InChIKey of methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YCDZSTLUFJYUFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-18-13(17)10-6-12(16)15(8-10)7-9-3-2-4-11(14)5-9/h2-5,10H,6-8H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 91664291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).