(2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C33H42FN3O2 — CID 20672372

IUPAC(2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESN#Cc1ccc(CCCC2CCN(C[C@@H]3CCN([C@H](CC4CCC4)C(=O)O)[C@@H]3c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C33H42FN3O2/c34-30-9-3-8-28(21-30)32-29(16-19-37(32)31(33(38)39)20-26-6-2-7-26)23-36-17-14-25(15-18-36)5-1-4-24-10-12-27(22-35)13-11-24/h3,8-13,21,25-26,29,31-32H,1-2,4-7,14-20,23H2,(H,38,39)/t29-,31+,32+/m0/s1
InChIKeyBBBHNFKDYKTNBT-JIZBBPSKSA-N
MW531.72 g/mol
LogP6.44
Rot. Bonds11

About (2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

(2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 20672372) has the molecular formula C33H42FN3O2 and a molecular weight of 531.72 g/mol. Its IUPAC name is (2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID20672372
Molecular FormulaC33H42FN3O2
Molecular Weight531.72 g/mol
Exact Mass531.33
IUPAC Name(2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESN#Cc1ccc(CCCC2CCN(C[C@@H]3CCN([C@H](CC4CCC4)C(=O)O)[C@@H]3c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C33H42FN3O2/c34-30-9-3-8-28(21-30)32-29(16-19-37(32)31(33(38)39)20-26-6-2-7-26)23-36-17-14-25(15-18-36)5-1-4-24-10-12-27(22-35)13-11-24/h3,8-13,21,25-26,29,31-32H,1-2,4-7,14-20,23H2,(H,38,39)/t29-,31+,32+/m0/s1
InChIKeyBBBHNFKDYKTNBT-JIZBBPSKSA-N
XLogP6.44
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The IUPAC name of (2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 20672372) is (2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The canonical SMILES for (2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is N#Cc1ccc(CCCC2CCN(C[C@@H]3CCN([C@H](CC4CCC4)C(=O)O)[C@@H]3c3cccc(F)c3)CC2)cc1.
What is the InChIKey of (2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is BBBHNFKDYKTNBT-JIZBBPSKSA-N. The full InChI is InChI=1S/C33H42FN3O2/c34-30-9-3-8-28(21-30)32-29(16-19-37(32)31(33(38)39)20-26-6-2-7-26)23-36-17-14-25(15-18-36)5-1-4-24-10-12-27(22-35)13-11-24/h3,8-13,21,25-26,29,31-32H,1-2,4-7,14-20,23H2,(H,38,39)/t29-,31+,32+/m0/s1.
What are the key properties of (2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
(2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 531.72 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 20672372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).