(3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid

C26H33ClN2O4 — CID 68515441

IUPAC(3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(C)=O)[C@@H]2CCCN(C(=O)O)C2)c1
InChIInChI=1S/C26H33ClN2O4/c1-3-19-8-4-9-20(16-19)24-22(11-5-12-23(24)27)26(33,13-7-14-28-18(2)30)21-10-6-15-29(17-21)25(31)32/h4-5,8-9,11-12,16,21,33H,3,6-7,10,13-15,17H2,1-2H3,(H,28,30)(H,31,32)/t21-,26?/m1/s1
InChIKeySZAFLJVXRDXLHW-OSMGYRLQSA-N
MW473.01 g/mol
LogP5.06
Rot. Bonds8

About (3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid

(3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid (PubChem CID 68515441) has the molecular formula C26H33ClN2O4 and a molecular weight of 473.01 g/mol. Its IUPAC name is (3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid
PubChem CID68515441
Molecular FormulaC26H33ClN2O4
Molecular Weight473.01 g/mol
Exact Mass472.21
IUPAC Name(3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(C)=O)[C@@H]2CCCN(C(=O)O)C2)c1
InChIInChI=1S/C26H33ClN2O4/c1-3-19-8-4-9-20(16-19)24-22(11-5-12-23(24)27)26(33,13-7-14-28-18(2)30)21-10-6-15-29(17-21)25(31)32/h4-5,8-9,11-12,16,21,33H,3,6-7,10,13-15,17H2,1-2H3,(H,28,30)(H,31,32)/t21-,26?/m1/s1
InChIKeySZAFLJVXRDXLHW-OSMGYRLQSA-N
XLogP5.06
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid
CID 68517482
tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate
CID 70284335
[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68518501
methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68517662
[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68516030
[(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
CID 68781924
N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide
CID 59332988
[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid
CID 68517514
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide
CID 76641073
methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68516145
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide
CID 76641086
[(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone
CID 59333007

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid (CID 68515441) is (3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(C)=O)[C@@H]2CCCN(C(=O)O)C2)c1.
What is the InChIKey of (3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid?
The InChIKey is SZAFLJVXRDXLHW-OSMGYRLQSA-N. The full InChI is InChI=1S/C26H33ClN2O4/c1-3-19-8-4-9-20(16-19)24-22(11-5-12-23(24)27)26(33,13-7-14-28-18(2)30)21-10-6-15-29(17-21)25(31)32/h4-5,8-9,11-12,16,21,33H,3,6-7,10,13-15,17H2,1-2H3,(H,28,30)(H,31,32)/t21-,26?/m1/s1.
What are the key properties of (3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid?
(3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid has a molecular weight of 473.01 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68515441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).