4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C21H29NO4 — CID 69250286

IUPAC4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCCC[C@@H](O)C=C[C@@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H29NO4/c1-2-3-4-5-19(23)12-10-18-11-13-20(24)22(18)15-14-16-6-8-17(9-7-16)21(25)26/h6-10,12,18-19,23H,2-5,11,13-15H2,1H3,(H,25,26)/t18-,19-/m1/s1
InChIKeyJDFLTRXXHVSTHR-RTBURBONSA-N
MW359.47 g/mol
LogP3.42
Rot. Bonds10

About 4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 69250286) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID69250286
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCCC[C@@H](O)C=C[C@@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H29NO4/c1-2-3-4-5-19(23)12-10-18-11-13-20(24)22(18)15-14-16-6-8-17(9-7-16)21(25)26/h6-10,12,18-19,23H,2-5,11,13-15H2,1H3,(H,25,26)/t18-,19-/m1/s1
InChIKeyJDFLTRXXHVSTHR-RTBURBONSA-N
XLogP3.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
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-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
4-[2-[(2R)-2-[(3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250325
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
4-[2-[(2R)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250495
4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10453415
4-[2-[2-[(1Z,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 88709641
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91264780
4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788370
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118691999

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 69250286) is 4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CCCCC[C@@H](O)C=C[C@@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is JDFLTRXXHVSTHR-RTBURBONSA-N. The full InChI is InChI=1S/C21H29NO4/c1-2-3-4-5-19(23)12-10-18-11-13-20(24)22(18)15-14-16-6-8-17(9-7-16)21(25)26/h6-10,12,18-19,23H,2-5,11,13-15H2,1H3,(H,25,26)/t18-,19-/m1/s1.
What are the key properties of 4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 359.47 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 69250286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).