2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid

C14H19NO3 — CID 58617157

IUPAC2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid
SMILESCOc1ccc([C@H]2CCNC[C@@H]2C)cc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-9-8-15-6-5-11(9)10-3-4-13(18-2)12(7-10)14(16)17/h3-4,7,9,11,15H,5-6,8H2,1-2H3,(H,16,17)/t9-,11-/m0/s1
InChIKeyFRFSAGYIWRKFEX-ONGXEEELSA-N
MW249.31 g/mol
LogP2.11
Rot. Bonds3

About 2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid

2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid (PubChem CID 58617157) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid
PubChem CID58617157
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid
SMILESCOc1ccc([C@H]2CCNC[C@@H]2C)cc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-9-8-15-6-5-11(9)10-3-4-13(18-2)12(7-10)14(16)17/h3-4,7,9,11,15H,5-6,8H2,1-2H3,(H,16,17)/t9-,11-/m0/s1
InChIKeyFRFSAGYIWRKFEX-ONGXEEELSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chloro-3-methoxyphenyl)-3-methylpiperidine
CID 114502183
[3-[(3R,4S)-3-methylpiperidin-4-yl]phenyl] acetate
CID 89088959
4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine
CID 166767477
(4R)-3-methyl-4-phenylpiperidine
CID 142163683
4-(2-bromo-4,5-dimethoxyphenyl)-3-methylpiperidine
CID 79321380
(3S,4S)-4-(4-ethoxy-3-fluorophenyl)-3-methylpiperidine;dihydrochloride
CID 140532848
4-(4-methylpiperidin-3-yl)benzoic acid
CID 165482617
4-(4-cyclopropylphenyl)-3-methylpiperidine
CID 79978066
5-chloro-2-methoxy-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120556533
(5-chloro-2-methoxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568381
2-methoxy-5-(piperidin-4-ylsulfamoyl)benzoic acid
CID 61403148
2,5-dimethoxy-N-[(3-methylpiperidin-4-yl)methyl]benzamide
CID 114699962

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid?
The IUPAC name of 2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid (CID 58617157) is 2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid is COc1ccc([C@H]2CCNC[C@@H]2C)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid?
The InChIKey is FRFSAGYIWRKFEX-ONGXEEELSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-8-15-6-5-11(9)10-3-4-13(18-2)12(7-10)14(16)17/h3-4,7,9,11,15H,5-6,8H2,1-2H3,(H,16,17)/t9-,11-/m0/s1.
What are the key properties of 2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid?
2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid is sourced from PubChem (CID 58617157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).