(2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid

C13H17NO3 — CID 124636179

IUPAC(2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid
SMILESC[C@]1(c2cccc(O)c2)CCN[C@H](C(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-13(9-3-2-4-10(15)7-9)5-6-14-11(8-13)12(16)17/h2-4,7,11,14-15H,5-6,8H2,1H3,(H,16,17)/t11-,13-/m0/s1
InChIKeyKMVSHSQPLHKBDE-AAEUAGOBSA-N
MW235.28 g/mol
LogP1.49
Rot. Bonds2

About (2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid

(2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid (PubChem CID 124636179) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid
PubChem CID124636179
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid
SMILESC[C@]1(c2cccc(O)c2)CCN[C@H](C(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-13(9-3-2-4-10(15)7-9)5-6-14-11(8-13)12(16)17/h2-4,7,11,14-15H,5-6,8H2,1H3,(H,16,17)/t11-,13-/m0/s1
InChIKeyKMVSHSQPLHKBDE-AAEUAGOBSA-N
XLogP1.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-(3-hydroxyphenyl)-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 105475639
1-(3-hydroxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 131320664
3-(9-methyl-2-azabicyclo[3.3.1]nonan-5-yl)phenol
CID 22015306
3-(1-bicyclo[1.1.1]pentanyl)phenol
CID 122235352
(1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 46949150
3-[(1S,5R)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 129386349
3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol
CID 67900798
3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol
CID 11052767
3-fluoro-1-(3-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 105463774
5-(3-hydroxyphenyl)-5-methyl-1,3-oxazinan-2-one
CID 105460096
2-(3-hydroxyphenyl)-2-methylpyrrolidin-3-one;hydrochloride
CID 115036395
3-[1-(dimethylamino)cyclopentyl]phenol
CID 115024208

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid (CID 124636179) is (2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid is C[C@]1(c2cccc(O)c2)CCN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid?
The InChIKey is KMVSHSQPLHKBDE-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(9-3-2-4-10(15)7-9)5-6-14-11(8-13)12(16)17/h2-4,7,11,14-15H,5-6,8H2,1H3,(H,16,17)/t11-,13-/m0/s1.
What are the key properties of (2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid?
(2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-hydroxyphenyl)-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 124636179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).