(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid

C22H22N2O4 — CID 164699959

IUPAC(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(c1ccc2[nH]ccc2c1)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C22H22N2O4/c25-19-9-11-24(20(26)17-6-7-18-16(12-17)8-10-23-18)14-22(19,21(27)28)13-15-4-2-1-3-5-15/h1-8,10,12,19,23,25H,9,11,13-14H2,(H,27,28)/t19-,22+/m0/s1
InChIKeyHKOXZWGBKAMWTO-SIKLNZKXSA-N
MW378.43 g/mol
LogP2.69
Rot. Bonds4

About (3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid

(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 164699959) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID164699959
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(c1ccc2[nH]ccc2c1)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C22H22N2O4/c25-19-9-11-24(20(26)17-6-7-18-16(12-17)8-10-23-18)14-22(19,21(27)28)13-15-4-2-1-3-5-15/h1-8,10,12,19,23,25H,9,11,13-14H2,(H,27,28)/t19-,22+/m0/s1
InChIKeyHKOXZWGBKAMWTO-SIKLNZKXSA-N
XLogP2.69
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4R)-3-benzyl-4-hydroxy-1-(1H-imidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 165428792
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684
(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622264
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
CID 166614264
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid
CID 164690689
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 166619260
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164693713
[2-(1H-indole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone
CID 167847240
(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 163318555
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 97470101
(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584797

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid (CID 164699959) is (3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid is O=C(c1ccc2[nH]ccc2c1)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is HKOXZWGBKAMWTO-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-19-9-11-24(20(26)17-6-7-18-16(12-17)8-10-23-18)14-22(19,21(27)28)13-15-4-2-1-3-5-15/h1-8,10,12,19,23,25H,9,11,13-14H2,(H,27,28)/t19-,22+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid?
(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164699959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).