3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid

C31H41FN2O4S — CID 18342624

IUPAC3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC(CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C31H41FN2O4S/c32-27-9-11-28(12-10-27)39(37,38)18-15-23-13-16-33(17-14-23)20-26-21-34(22-29(26)25-7-2-1-3-8-25)30(31(35)36)19-24-5-4-6-24/h1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,35,36)
InChIKeyHDGPRAAKQIRAQG-UHFFFAOYSA-N
MW556.74 g/mol
LogP5.06
Rot. Bonds11

About 3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid (PubChem CID 18342624) has the molecular formula C31H41FN2O4S and a molecular weight of 556.74 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
PubChem CID18342624
Molecular FormulaC31H41FN2O4S
Molecular Weight556.74 g/mol
Exact Mass556.28
IUPAC Name3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC(CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C31H41FN2O4S/c32-27-9-11-28(12-10-27)39(37,38)18-15-23-13-16-33(17-14-23)20-26-21-34(22-29(26)25-7-2-1-3-8-25)30(31(35)36)19-24-5-4-6-24/h1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,35,36)
InChIKeyHDGPRAAKQIRAQG-UHFFFAOYSA-N
XLogP5.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 21180616
(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 501062
3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 20672642
(2R)-3-cyclopentyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20672374
(2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59963299
3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
CID 21180697
3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 21180644
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 10076141
(2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 70243953
2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 20672507
3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
CID 21180676
(2R)-2-[(3S,4S)-3-[[4-[(1-benzylcyclopropyl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 59963376

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid (CID 18342624) is 3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid is O=C(O)C(CC1CCC1)N1CC(CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)C(c2ccccc2)C1.
What is the InChIKey of 3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
The InChIKey is HDGPRAAKQIRAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O4S/c32-27-9-11-28(12-10-27)39(37,38)18-15-23-13-16-33(17-14-23)20-26-21-34(22-29(26)25-7-2-1-3-8-25)30(31(35)36)19-24-5-4-6-24/h1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,35,36).
What are the key properties of 3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid has a molecular weight of 556.74 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 18342624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).