3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine

C32H44F2N2O2 — CID 142021125

IUPAC3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine
SMILESCN1CCC(CCC(F)(F)c2ccccc2)CC1.O=C(O)C(CC1CCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C17H23NO2.C15H21F2N/c19-17(20)16(11-13-5-4-6-13)18-10-9-15(12-18)14-7-2-1-3-8-14;1-18-11-8-13(9-12-18)7-10-15(16,17)14-5-3-2-4-6-14/h1-3,7-8,13,15-16H,4-6,9-12H2,(H,19,20);2-6,13H,7-12H2,1H3
InChIKeyFPIAPUGNJKYQPH-UHFFFAOYSA-N
MW526.71 g/mol
LogP7.02
Rot. Bonds9

About 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine

3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine (PubChem CID 142021125) has the molecular formula C32H44F2N2O2 and a molecular weight of 526.71 g/mol. Its IUPAC name is 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine.

Molecular Properties

Compound Name3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine
PubChem CID142021125
Molecular FormulaC32H44F2N2O2
Molecular Weight526.71 g/mol
Exact Mass526.34
IUPAC Name3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine
SMILESCN1CCC(CCC(F)(F)c2ccccc2)CC1.O=C(O)C(CC1CCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C17H23NO2.C15H21F2N/c19-17(20)16(11-13-5-4-6-13)18-10-9-15(12-18)14-7-2-1-3-8-14;1-18-11-8-13(9-12-18)7-10-15(16,17)14-5-3-2-4-6-14/h1-3,7-8,13,15-16H,4-6,9-12H2,(H,19,20);2-6,13H,7-12H2,1H3
InChIKeyFPIAPUGNJKYQPH-UHFFFAOYSA-N
XLogP7.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine?
The IUPAC name of 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine (CID 142021125) is 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine.
What is the SMILES notation for 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine?
The canonical SMILES for 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine is CN1CCC(CCC(F)(F)c2ccccc2)CC1.O=C(O)C(CC1CCC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine?
The InChIKey is FPIAPUGNJKYQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.C15H21F2N/c19-17(20)16(11-13-5-4-6-13)18-10-9-15(12-18)14-7-2-1-3-8-14;1-18-11-8-13(9-12-18)7-10-15(16,17)14-5-3-2-4-6-14/h1-3,7-8,13,15-16H,4-6,9-12H2,(H,19,20);2-6,13H,7-12H2,1H3.
What are the key properties of 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine?
3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine has a molecular weight of 526.71 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine is sourced from PubChem (CID 142021125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).