4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid

C23H33NO3 — CID 143239332

IUPAC4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCC2CCC(=O)N2CCCC2CCCCC2)cc1
InChIInChI=1S/C23H33NO3/c25-22-16-15-21(24(22)17-5-9-18-6-2-1-3-7-18)10-4-8-19-11-13-20(14-12-19)23(26)27/h11-14,18,21H,1-10,15-17H2,(H,26,27)
InChIKeyGFLNPNKBLKNIMB-UHFFFAOYSA-N
MW371.52 g/mol
LogP5.06
Rot. Bonds9

About 4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid

4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid (PubChem CID 143239332) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid
PubChem CID143239332
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCC2CCC(=O)N2CCCC2CCCCC2)cc1
InChIInChI=1S/C23H33NO3/c25-22-16-15-21(24(22)17-5-9-18-6-2-1-3-7-18)10-4-8-19-11-13-20(14-12-19)23(26)27/h11-14,18,21H,1-10,15-17H2,(H,26,27)
InChIKeyGFLNPNKBLKNIMB-UHFFFAOYSA-N
XLogP5.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid (CID 143239332) is 4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid is O=C(O)c1ccc(CCCC2CCC(=O)N2CCCC2CCCCC2)cc1.
What is the InChIKey of 4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid?
The InChIKey is GFLNPNKBLKNIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c25-22-16-15-21(24(22)17-5-9-18-6-2-1-3-7-18)10-4-8-19-11-13-20(14-12-19)23(26)27/h11-14,18,21H,1-10,15-17H2,(H,26,27).
What are the key properties of 4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid?
4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid has a molecular weight of 371.52 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3-cyclohexylpropyl)-5-oxopyrrolidin-2-yl]propyl]benzoic acid is sourced from PubChem (CID 143239332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).