4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C23H31NO4 — CID 59788311

IUPAC4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCC1([C@@H](O)C/C=C/C2CCC(=O)N2CCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C23H31NO4/c1-2-23(14-4-15-23)20(25)6-3-5-19-11-12-21(26)24(19)16-13-17-7-9-18(10-8-17)22(27)28/h3,5,7-10,19-20,25H,2,4,6,11-16H2,1H3,(H,27,28)/b5-3+/t19?,20-/m0/s1
InChIKeySXMOBVAAYULAFP-UWOFWYMESA-N
MW385.50 g/mol
LogP3.81
Rot. Bonds9

About 4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 59788311) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID59788311
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCC1([C@@H](O)C/C=C/C2CCC(=O)N2CCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C23H31NO4/c1-2-23(14-4-15-23)20(25)6-3-5-19-11-12-21(26)24(19)16-13-17-7-9-18(10-8-17)22(27)28/h3,5,7-10,19-20,25H,2,4,6,11-16H2,1H3,(H,27,28)/b5-3+/t19?,20-/m0/s1
InChIKeySXMOBVAAYULAFP-UWOFWYMESA-N
XLogP3.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.81
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-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 59788311) is 4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CCC1([C@@H](O)C/C=C/C2CCC(=O)N2CCc2ccc(C(=O)O)cc2)CCC1.
What is the InChIKey of 4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is SXMOBVAAYULAFP-UWOFWYMESA-N. The full InChI is InChI=1S/C23H31NO4/c1-2-23(14-4-15-23)20(25)6-3-5-19-11-12-21(26)24(19)16-13-17-7-9-18(10-8-17)22(27)28/h3,5,7-10,19-20,25H,2,4,6,11-16H2,1H3,(H,27,28)/b5-3+/t19?,20-/m0/s1.
What are the key properties of 4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 385.50 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 59788311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).