(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid

C19H23NO4 — CID 135108076

IUPAC(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(C1CC=CC1)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C19H23NO4/c21-16-13-20(17(22)15-8-4-5-9-15)11-10-19(16,18(23)24)12-14-6-2-1-3-7-14/h1-7,15-16,21H,8-13H2,(H,23,24)/t16-,19+/m0/s1
InChIKeyPIDZYVHBRBCFMP-QFBILLFUSA-N
MW329.40 g/mol
LogP1.86
Rot. Bonds4

About (3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid

(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 135108076) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
PubChem CID135108076
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(C1CC=CC1)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C19H23NO4/c21-16-13-20(17(22)15-8-4-5-9-15)11-10-19(16,18(23)24)12-14-6-2-1-3-7-14/h1-7,15-16,21H,8-13H2,(H,23,24)/t16-,19+/m0/s1
InChIKeyPIDZYVHBRBCFMP-QFBILLFUSA-N
XLogP1.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-benzyl-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 164690311
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739
(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163312175
(3S,4S)-4-benzyl-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 135115264
(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid
CID 155917579
(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135100858
(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
CID 135094629
(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135088187
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid
CID 157018241
(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
CID 135103409

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid (CID 135108076) is (3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid is O=C(C1CC=CC1)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is PIDZYVHBRBCFMP-QFBILLFUSA-N. The full InChI is InChI=1S/C19H23NO4/c21-16-13-20(17(22)15-8-4-5-9-15)11-10-19(16,18(23)24)12-14-6-2-1-3-7-14/h1-7,15-16,21H,8-13H2,(H,23,24)/t16-,19+/m0/s1.
What are the key properties of (3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 135108076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).