2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid

C13H17NO3 — CID 129394712

IUPAC2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1CN(c2ccccc2C(=O)O)CC[C@@H]1O
InChIInChI=1S/C13H17NO3/c1-9-8-14(7-6-12(9)15)11-5-3-2-4-10(11)13(16)17/h2-5,9,12,15H,6-8H2,1H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyVJRCLCZBHXPSRB-SKDRFNHKSA-N
MW235.28 g/mol
LogP1.59
Rot. Bonds2

About 2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid

2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid (PubChem CID 129394712) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
PubChem CID129394712
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1CN(c2ccccc2C(=O)O)CC[C@@H]1O
InChIInChI=1S/C13H17NO3/c1-9-8-14(7-6-12(9)15)11-5-3-2-4-10(11)13(16)17/h2-5,9,12,15H,6-8H2,1H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyVJRCLCZBHXPSRB-SKDRFNHKSA-N
XLogP1.59
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxy-4-methylpiperidin-1-yl)benzoic acid
CID 102958633
1-[2-(4-hydroxy-3-methylpiperidin-1-yl)phenyl]propan-1-one
CID 114678912
3-(4-hydroxy-3-methylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 105062852
(3S,4S)-1-(2-aminophenyl)-3-methylpiperidin-4-ol
CID 129380912
1-(2-aminophenyl)-3-methylpiperidin-4-ol
CID 114677647
2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 129445709
2-(4-hydroxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 114678869
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 45073200
2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid
CID 129393692
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid
CID 129494363

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid?
The IUPAC name of 2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid (CID 129394712) is 2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid is C[C@@H]1CN(c2ccccc2C(=O)O)CC[C@@H]1O.
What is the InChIKey of 2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid?
The InChIKey is VJRCLCZBHXPSRB-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-8-14(7-6-12(9)15)11-5-3-2-4-10(11)13(16)17/h2-5,9,12,15H,6-8H2,1H3,(H,16,17)/t9-,12+/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid?
2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 129394712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).