(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

C31H40F3N3O2 — CID 142021124

About (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 142021124) has the molecular formula C31H40F3N3O2 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 142021124
• Molecular Formula: C31H40F3N3O2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.31
• IUPAC Name: (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: O=C(O)[C@@H](CC1CCC1)N1CC(CN2CCC(CCC(F)(F)c3ccccn3)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C31H40F3N3O2/c32-26-8-4-7-24(18-26)27-21-37(28(30(38)39)17-23-5-3-6-23)20-25(27)19-36-15-11-22(12-16-36)10-13-31(33,34)29-9-1-2-14-35-29/h1-2,4,7-9,14,18,22-23,25,27-28H,3,5-6,10-13,15-17,19-21H2,(H,38,39)/t25?,27-,28-/m1/s1
• InChIKey: CWLMXCUSTMSDSD-JNRHCMNMSA-N
• XLogP: 6.16
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 142021124) is (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1CC(CN2CCC(CCC(F)(F)c3ccccn3)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

The InChIKey is CWLMXCUSTMSDSD-JNRHCMNMSA-N. The full InChI is InChI=1S/C31H40F3N3O2/c32-26-8-4-7-24(18-26)27-21-37(28(30(38)39)17-23-5-3-6-23)20-25(27)19-36-15-11-22(12-16-36)10-13-31(33,34)29-9-1-2-14-35-29/h1-2,4,7-9,14,18,22-23,25,27-28H,3,5-6,10-13,15-17,19-21H2,(H,38,39)/t25?,27-,28-/m1/s1.

What are the key properties of (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 543.67 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclobutyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 142021124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).