1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid

C13H13ClFNO3 — CID 103038424

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
SMILESO=C(O)C1CCC(=O)N(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H13ClFNO3/c14-10-5-8(1-3-11(10)15)6-16-7-9(13(18)19)2-4-12(16)17/h1,3,5,9H,2,4,6-7H2,(H,18,19)
InChIKeyMRYIURFGZWSKDZ-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.30
Rot. Bonds3

About 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid

1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid (PubChem CID 103038424) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
PubChem CID103038424
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
SMILESO=C(O)C1CCC(=O)N(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H13ClFNO3/c14-10-5-8(1-3-11(10)15)6-16-7-9(13(18)19)2-4-12(16)17/h1,3,5,9H,2,4,6-7H2,(H,18,19)
InChIKeyMRYIURFGZWSKDZ-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94471729
1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 55049168
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691429
1-[2-(4-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 62302897
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-2,4-dione
CID 79516488
1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 114012420
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 115980744
1-[(4-chlorophenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one
CID 24790872
1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide
CID 24793091

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid (CID 103038424) is 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid is O=C(O)C1CCC(=O)N(Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
The InChIKey is MRYIURFGZWSKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c14-10-5-8(1-3-11(10)15)6-16-7-9(13(18)19)2-4-12(16)17/h1,3,5,9H,2,4,6-7H2,(H,18,19).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid has a molecular weight of 285.70 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 103038424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).