(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid

C13H15ClFNO2 — CID 86310024

IUPAC(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFNO2/c14-10-4-3-5-11(15)9(10)8-16-7-2-1-6-12(16)13(17)18/h3-5,12H,1-2,6-8H2,(H,17,18)/t12-/m0/s1
InChIKeyCLNDEBBOWRAEBL-LBPRGKRZSA-N
MW271.72 g/mol
LogP2.92
Rot. Bonds3

About (2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid

(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 86310024) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is (2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID86310024
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFNO2/c14-10-4-3-5-11(15)9(10)8-16-7-2-1-6-12(16)13(17)18/h3-5,12H,1-2,6-8H2,(H,17,18)/t12-/m0/s1
InChIKeyCLNDEBBOWRAEBL-LBPRGKRZSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914097
1-[(2,6-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 65054001
1-[2-(2-chloro-6-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750840
methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 30980101
1-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431245
1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43659073
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785590
2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 60690062
1-[(2-amino-6-fluorophenyl)methyl]piperidine-2-carboxamide
CID 63331060
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
1-[(2S)-2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95354140
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid (CID 86310024) is (2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is CLNDEBBOWRAEBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-10-4-3-5-11(15)9(10)8-16-7-2-1-6-12(16)13(17)18/h3-5,12H,1-2,6-8H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid?
(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 271.72 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 86310024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).