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

C21H31NO4 — CID 11405770

IUPAC4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCCC[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H31NO4/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/h6-9,18-19,23H,2-5,10-15H2,1H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyVQNWSLIWEXGOQR-OALUTQOASA-N
MW361.48 g/mol
LogP3.64
Rot. Bonds11

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

4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 11405770) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID11405770
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCCCC[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H31NO4/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/h6-9,18-19,23H,2-5,10-15H2,1H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyVQNWSLIWEXGOQR-OALUTQOASA-N
XLogP3.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 11405770) is 4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CCCCC[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is VQNWSLIWEXGOQR-OALUTQOASA-N. The full InChI is InChI=1S/C21H31NO4/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/h6-9,18-19,23H,2-5,10-15H2,1H3,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 361.48 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 11405770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).