4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C22H31NO4 — CID 69250035

IUPAC4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(C)CCC[C@H](O)C=C[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H31NO4/c1-16(2)4-3-5-20(24)12-10-19-11-13-21(25)23(19)15-14-17-6-8-18(9-7-17)22(26)27/h6-10,12,16,19-20,24H,3-5,11,13-15H2,1-2H3,(H,26,27)/t19-,20-/m0/s1
InChIKeyLTBLPQIMHVTTQP-PMACEKPBSA-N
MW373.49 g/mol
LogP3.66
Rot. Bonds10

About 4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 69250035) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID69250035
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(C)CCC[C@H](O)C=C[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H31NO4/c1-16(2)4-3-5-20(24)12-10-19-11-13-21(25)23(19)15-14-17-6-8-18(9-7-17)22(26)27/h6-10,12,16,19-20,24H,3-5,11,13-15H2,1-2H3,(H,26,27)/t19-,20-/m0/s1
InChIKeyLTBLPQIMHVTTQP-PMACEKPBSA-N
XLogP3.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 69250035) is 4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CC(C)CCC[C@H](O)C=C[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is LTBLPQIMHVTTQP-PMACEKPBSA-N. The full InChI is InChI=1S/C22H31NO4/c1-16(2)4-3-5-20(24)12-10-19-11-13-21(25)23(19)15-14-17-6-8-18(9-7-17)22(26)27/h6-10,12,16,19-20,24H,3-5,11,13-15H2,1-2H3,(H,26,27)/t19-,20-/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 373.49 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 69250035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).