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

C13H13ClFNO3 — CID 81266012

IUPAC1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C13H13ClFNO3/c14-10-5-1-4-9(11(10)15)12(17)16-6-2-3-8(7-16)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)
InChIKeyLTSSLGLSYRFCES-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.42
Rot. Bonds2

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

1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid (PubChem CID 81266012) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
PubChem CID81266012
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C13H13ClFNO3/c14-10-5-1-4-9(11(10)15)12(17)16-6-2-3-8(7-16)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)
InChIKeyLTSSLGLSYRFCES-UHFFFAOYSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 107949380
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
(3-chloro-2-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 81265224
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
1-(quinoxaline-5-carbonyl)piperidine-3-carboxylic acid
CID 104614062
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658
(4-amino-3-methylpiperidin-1-yl)-(3-chloro-2-fluorophenyl)methanone
CID 81266324
(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514208

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid (CID 81266012) is 1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)c2cccc(Cl)c2F)C1.
What is the InChIKey of 1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid?
The InChIKey is LTSSLGLSYRFCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c14-10-5-1-4-9(11(10)15)12(17)16-6-2-3-8(7-16)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19).
What are the key properties of 1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid?
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid has a molecular weight of 285.70 g/mol, XLogP of 2.42, 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)piperidine-3-carboxylic acid is sourced from PubChem (CID 81266012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).