(3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid

C21H24N2O5 — CID 155919133

IUPAC(3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(NC(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)c1
InChIInChI=1S/C21H24N2O5/c1-28-17-9-5-8-16(12-17)22-20(27)23-11-10-21(19(25)26,18(24)14-23)13-15-6-3-2-4-7-15/h2-9,12,18,24H,10-11,13-14H2,1H3,(H,22,27)(H,25,26)/t18-,21-/m1/s1
InChIKeyQFFJPYJXYGKBIS-WIYYLYMNSA-N
MW384.43 g/mol
LogP2.61
Rot. Bonds5

About (3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid

(3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 155919133) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID155919133
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(NC(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)c1
InChIInChI=1S/C21H24N2O5/c1-28-17-9-5-8-16(12-17)22-20(27)23-11-10-21(19(25)26,18(24)14-23)13-15-6-3-2-4-7-15/h2-9,12,18,24H,10-11,13-14H2,1H3,(H,22,27)(H,25,26)/t18-,21-/m1/s1
InChIKeyQFFJPYJXYGKBIS-WIYYLYMNSA-N
XLogP2.61
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 135096483
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
(3R)-3-hydroxy-N-(3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 95784287
(3R,4S)-4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 97261232
4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 75449592
3-hydroxy-N-(3-methoxyphenyl)-4-methylpiperidine-1-carboxamide
CID 103896298
N-(3-methoxyphenyl)-4-methyl-4-(methylamino)piperidine-1-carboxamide
CID 115304682
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135100858
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid (CID 155919133) is (3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid is COc1cccc(NC(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)c1.
What is the InChIKey of (3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is QFFJPYJXYGKBIS-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-28-17-9-5-8-16(12-17)22-20(27)23-11-10-21(19(25)26,18(24)14-23)13-15-6-3-2-4-7-15/h2-9,12,18,24H,10-11,13-14H2,1H3,(H,22,27)(H,25,26)/t18-,21-/m1/s1.
What are the key properties of (3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid?
(3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 384.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155919133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).