2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid

C14H19NO3 — CID 118712104

IUPAC2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid
SMILESC[C@H]1[C@H](O)C[C@@H](CC(=O)O)N[C@H]1c1ccccc1
InChIInChI=1S/C14H19NO3/c1-9-12(16)7-11(8-13(17)18)15-14(9)10-5-3-2-4-6-10/h2-6,9,11-12,14-16H,7-8H2,1H3,(H,17,18)/t9-,11-,12+,14+/m0/s1
InChIKeyKVJBVDKAQRTPOK-PQFRYHKHSA-N
MW249.31 g/mol
LogP1.56
Rot. Bonds3

About 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid

2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid (PubChem CID 118712104) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid
PubChem CID118712104
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid
SMILESC[C@H]1[C@H](O)C[C@@H](CC(=O)O)N[C@H]1c1ccccc1
InChIInChI=1S/C14H19NO3/c1-9-12(16)7-11(8-13(17)18)15-14(9)10-5-3-2-4-6-10/h2-6,9,11-12,14-16H,7-8H2,1H3,(H,17,18)/t9-,11-,12+,14+/m0/s1
InChIKeyKVJBVDKAQRTPOK-PQFRYHKHSA-N
XLogP1.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid with MolForge

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Related Compounds

3-(2-Methylpropanoylamino)-3-phenylpropanoic acid
CID 4245294
3-[(2-Methylpropyl)amino]-3-phenylpropanoic acid
CID 4916334
methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712017
3-(Benzylamino)hexanoic acid
CID 13200147
methyl 2-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712016
methyl 2-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate
CID 118712018
methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-methylphenyl)piperidin-2-yl]acetate
CID 118712019
methyl 2-[(2R,4R,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate
CID 118712020
methyl 2-[(2R,4S,5S,6S)-4-hydroxy-5-methyl-6-(4-propan-2-ylphenyl)piperidin-2-yl]acetate
CID 118712021
methyl 2-[(2R,4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate
CID 118712024
methyl 2-[(2R,4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate
CID 118712100
methyl 2-[(2R,4R,5R,6S)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712101

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid (CID 118712104) is 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid is C[C@H]1[C@H](O)C[C@@H](CC(=O)O)N[C@H]1c1ccccc1.
What is the InChIKey of 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid?
The InChIKey is KVJBVDKAQRTPOK-PQFRYHKHSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-12(16)7-11(8-13(17)18)15-14(9)10-5-3-2-4-6-10/h2-6,9,11-12,14-16H,7-8H2,1H3,(H,17,18)/t9-,11-,12+,14+/m0/s1.
What are the key properties of 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid?
2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid is sourced from PubChem (CID 118712104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).