(3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid

C13H15BrFNO3 — CID 166268296

IUPAC(3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(Cc2cc(Br)cc(F)c2O)C1
InChIInChI=1S/C13H15BrFNO3/c14-10-4-9(12(17)11(15)5-10)7-16-3-1-2-8(6-16)13(18)19/h4-5,8,17H,1-3,6-7H2,(H,18,19)/t8-/m1/s1
InChIKeyVKMYFTGLIQLBMW-MRVPVSSYSA-N
MW332.17 g/mol
LogP2.59
Rot. Bonds3

About (3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid

(3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 166268296) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is (3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID166268296
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name(3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(Cc2cc(Br)cc(F)c2O)C1
InChIInChI=1S/C13H15BrFNO3/c14-10-4-9(12(17)11(15)5-10)7-16-3-1-2-8(6-16)13(18)19/h4-5,8,17H,1-3,6-7H2,(H,18,19)/t8-/m1/s1
InChIKeyVKMYFTGLIQLBMW-MRVPVSSYSA-N
XLogP2.59
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
1-[(4-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 178133859
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688
1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 122040854
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid;hydrochloride
CID 45075015
N-(2-aminoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916793
1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907180

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid (CID 166268296) is (3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(Cc2cc(Br)cc(F)c2O)C1.
What is the InChIKey of (3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is VKMYFTGLIQLBMW-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c14-10-4-9(12(17)11(15)5-10)7-16-3-1-2-8(6-16)13(18)19/h4-5,8,17H,1-3,6-7H2,(H,18,19)/t8-/m1/s1.
What are the key properties of (3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid?
(3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 332.17 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166268296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).