4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C22H29NO4 — CID 11440167

IUPAC4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCC2CCC2)cc1
InChIInChI=1S/C22H29NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-9,12,16,19-20,24H,1-3,6,10-11,13-15H2,(H,26,27)/b12-9+/t19-,20-/m0/s1
InChIKeyZWUOWFXIMDPFSC-UNERYHBUSA-N
MW371.48 g/mol
LogP3.42
Rot. Bonds9

About 4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 11440167) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID11440167
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCC2CCC2)cc1
InChIInChI=1S/C22H29NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-9,12,16,19-20,24H,1-3,6,10-11,13-15H2,(H,26,27)/b12-9+/t19-,20-/m0/s1
InChIKeyZWUOWFXIMDPFSC-UNERYHBUSA-N
XLogP3.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.42
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-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 11440167) is 4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCC2CCC2)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is ZWUOWFXIMDPFSC-UNERYHBUSA-N. The full InChI is InChI=1S/C22H29NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-9,12,16,19-20,24H,1-3,6,10-11,13-15H2,(H,26,27)/b12-9+/t19-,20-/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 371.48 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 11440167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).