(2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

C22H27NO4 — CID 97191995

IUPAC(2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
SMILESCOc1c(C)cc([C@@H](C(=O)O)N2CCC(O)(c3ccccc3)CC2)cc1C
InChIInChI=1S/C22H27NO4/c1-15-13-17(14-16(2)20(15)27-3)19(21(24)25)23-11-9-22(26,10-12-23)18-7-5-4-6-8-18/h4-8,13-14,19,26H,9-12H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyPCXMTTAHEFXCEW-IBGZPJMESA-N
MW369.46 g/mol
LogP3.42
Rot. Bonds5

About (2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

(2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid (PubChem CID 97191995) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
PubChem CID97191995
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
SMILESCOc1c(C)cc([C@@H](C(=O)O)N2CCC(O)(c3ccccc3)CC2)cc1C
InChIInChI=1S/C22H27NO4/c1-15-13-17(14-16(2)20(15)27-3)19(21(24)25)23-11-9-22(26,10-12-23)18-7-5-4-6-8-18/h4-8,13-14,19,26H,9-12H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyPCXMTTAHEFXCEW-IBGZPJMESA-N
XLogP3.42
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
CID 97189870
2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-2-methylphenyl)acetic acid
CID 72907311
2-(azetidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
CID 46996116
2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetic acid
CID 67505976
(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 97200415
[1-(4-hydroxy-3-methylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate
CID 142636494
2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid
CID 136557938
(4-methoxy-3,5-dimethylphenyl)-(1-phenylcyclopropyl)methanamine
CID 83045638
1-(4-methoxy-3,5-dimethylphenyl)cyclopropan-1-ol
CID 117283028
2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-ethylphenyl)acetic acid
CID 86285536
2-(4-methoxy-3-methylphenyl)-2-piperazin-1-ylacetic acid
CID 55039331
2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid
CID 91940835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid?
The IUPAC name of (2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid (CID 97191995) is (2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid?
The canonical SMILES for (2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid is COc1c(C)cc([C@@H](C(=O)O)N2CCC(O)(c3ccccc3)CC2)cc1C.
What is the InChIKey of (2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid?
The InChIKey is PCXMTTAHEFXCEW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-13-17(14-16(2)20(15)27-3)19(21(24)25)23-11-9-22(26,10-12-23)18-7-5-4-6-8-18/h4-8,13-14,19,26H,9-12H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid?
(2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid has a molecular weight of 369.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid is sourced from PubChem (CID 97191995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).