6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid

C13H15F2NO3 — CID 82667389

IUPAC6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C(O)CC1c1cccc(F)c1F
InChIInChI=1S/C13H15F2NO3/c1-16-6-8(13(18)19)11(17)5-10(16)7-3-2-4-9(14)12(7)15/h2-4,8,10-11,17H,5-6H2,1H3,(H,18,19)
InChIKeyBFBLQZGOHXNDAM-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.40
Rot. Bonds2

About 6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid

6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid (PubChem CID 82667389) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid
PubChem CID82667389
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C(O)CC1c1cccc(F)c1F
InChIInChI=1S/C13H15F2NO3/c1-16-6-8(13(18)19)11(17)5-10(16)7-3-2-4-9(14)12(7)15/h2-4,8,10-11,17H,5-6H2,1H3,(H,18,19)
InChIKeyBFBLQZGOHXNDAM-UHFFFAOYSA-N
XLogP1.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219
Ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 563051
(3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 57707484
1-(Cyclopentanecarbonyl)-6-(4-fluoro-3-methylphenyl)piperidine-3-carboxylic acid
CID 46067458
(1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 18654350
Benzylecgonin
CID 129628113
1-(Cyclopropanecarbonyl)-6-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 46041408
1-[(2,4-Difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid
CID 46041416
2-(4-Fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 23345219
{(2S,4R)-1-[(1R)-4-methyl-1-(tetrahydro-2H-pyran-4-ylmethyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl}acetic acid
CID 24780865
[(4S,6S)-6-(3,5-Difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid
CID 57974108
2-[(2R,4S)-1-(4,4-dimethylpentyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 57987420

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid?
The IUPAC name of 6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid (CID 82667389) is 6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid is CN1CC(C(=O)O)C(O)CC1c1cccc(F)c1F.
What is the InChIKey of 6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid?
The InChIKey is BFBLQZGOHXNDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-16-6-8(13(18)19)11(17)5-10(16)7-3-2-4-9(14)12(7)15/h2-4,8,10-11,17H,5-6H2,1H3,(H,18,19).
What are the key properties of 6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid?
6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid has a molecular weight of 271.26 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-difluorophenyl)-4-hydroxy-1-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 82667389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).