4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C25H33NO4 — CID 90987104

IUPAC4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CCC2C=CC[C@H](O)C2(CC3CC3)CCC2)cc1
InChIInChI=1S/C25H33NO4/c27-22(25(14-2-15-25)17-19-5-6-19)4-1-3-21-11-12-23(28)26(21)16-13-18-7-9-20(10-8-18)24(29)30/h1,3,7-10,19,21-22,27H,2,4-6,11-17H2,(H,29,30)/t21?,22-/m0/s1
InChIKeyMZBBBKULWLUKGD-KEKNWZKVSA-N
MW411.54 g/mol
LogP4.20
Rot. Bonds10

About 4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 90987104) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID90987104
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CCC2C=CC[C@H](O)C2(CC3CC3)CCC2)cc1
InChIInChI=1S/C25H33NO4/c27-22(25(14-2-15-25)17-19-5-6-19)4-1-3-21-11-12-23(28)26(21)16-13-18-7-9-20(10-8-18)24(29)30/h1,3,7-10,19,21-22,27H,2,4-6,11-17H2,(H,29,30)/t21?,22-/m0/s1
InChIKeyMZBBBKULWLUKGD-KEKNWZKVSA-N
XLogP4.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788311
4-[2-[(2R)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250495
4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 72562482
4-[2-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-propylcyclobutyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69247869
4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-propylcyclobutyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69247871
4-[2-[(2R)-2-[(3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250325
4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 173143097
4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250234
4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69248825
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250557
4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 162202770

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 90987104) is 4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)CCC2C=CC[C@H](O)C2(CC3CC3)CCC2)cc1.
What is the InChIKey of 4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is MZBBBKULWLUKGD-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H33NO4/c27-22(25(14-2-15-25)17-19-5-6-19)4-1-3-21-11-12-23(28)26(21)16-13-18-7-9-20(10-8-18)24(29)30/h1,3,7-10,19,21-22,27H,2,4-6,11-17H2,(H,29,30)/t21?,22-/m0/s1.
What are the key properties of 4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 411.54 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 90987104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).