1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid

C14H15ClFNO3 — CID 107069645

IUPAC1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2cccc(Cl)c2F)C1C(=O)O
InChIInChI=1S/C14H15ClFNO3/c1-8-4-3-7-17(12(8)14(19)20)13(18)9-5-2-6-10(15)11(9)16/h2,5-6,8,12H,3-4,7H2,1H3,(H,19,20)
InChIKeyQGBMQPRTOMVVFS-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.80
Rot. Bonds2

About 1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid

1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid (PubChem CID 107069645) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
PubChem CID107069645
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2cccc(Cl)c2F)C1C(=O)O
InChIInChI=1S/C14H15ClFNO3/c1-8-4-3-7-17(12(8)14(19)20)13(18)9-5-2-6-10(15)11(9)16/h2,5-6,8,12H,3-4,7H2,1H3,(H,19,20)
InChIKeyQGBMQPRTOMVVFS-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069786
1-(2-chloro-4,5-difluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069594
1-(4-fluoro-2-hydroxybenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069257
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
CID 107068810
methyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80975676
methyl (2R)-1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 81002507
(3-chloro-2-fluorophenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 81265009
3-methyl-1-(quinoxaline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775875
ethyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80997011
1-(2,4-dibromobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938402

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid (CID 107069645) is 1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)c2cccc(Cl)c2F)C1C(=O)O.
What is the InChIKey of 1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
The InChIKey is QGBMQPRTOMVVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-8-4-3-7-17(12(8)14(19)20)13(18)9-5-2-6-10(15)11(9)16/h2,5-6,8,12H,3-4,7H2,1H3,(H,19,20).
What are the key properties of 1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid has a molecular weight of 299.73 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107069645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).