4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid

C21H29NO4 — CID 91264780

IUPAC4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCCC[C@H](O)C=C[C@@H]1C(=O)CCN1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H29NO4/c1-2-3-4-5-18(23)10-11-19-20(24)13-15-22(19)14-12-16-6-8-17(9-7-16)21(25)26/h6-11,18-19,23H,2-5,12-15H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyDNJSVIDPJLQEOG-RBUKOAKNSA-N
MW359.47 g/mol
LogP3.07
Rot. Bonds10

About 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 91264780) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID91264780
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCCC[C@H](O)C=C[C@@H]1C(=O)CCN1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H29NO4/c1-2-3-4-5-18(23)10-11-19-20(24)13-15-22(19)14-12-16-6-8-17(9-7-16)21(25)26/h6-11,18-19,23H,2-5,12-15H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyDNJSVIDPJLQEOG-RBUKOAKNSA-N
XLogP3.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic 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-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid
CID 142840938
4-[2-[(2R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250097
4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250035
4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 66889577
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 59769699
methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate
CID 123870301
4-[2-[(2R)-2-[(3R)-3-hydroxynonyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250449
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate
CID 54179656

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 91264780) is 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid is CCCCC[C@H](O)C=C[C@@H]1C(=O)CCN1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is DNJSVIDPJLQEOG-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H29NO4/c1-2-3-4-5-18(23)10-11-19-20(24)13-15-22(19)14-12-16-6-8-17(9-7-16)21(25)26/h6-11,18-19,23H,2-5,12-15H2,1H3,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 359.47 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 91264780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).