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

C32H43FN2O2 — CID 20672386

IUPAC(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C32H43FN2O2/c33-29-14-6-13-27(20-29)30-23-35(31(32(36)37)19-26-11-5-12-26)22-28(30)21-34-17-15-25(16-18-34)10-4-9-24-7-2-1-3-8-24/h1-3,6-8,13-14,20,25-26,28,30-31H,4-5,9-12,15-19,21-23H2,(H,36,37)/t28-,30+,31+/m0/s1
InChIKeyOMBXIIQERBKCSZ-FAOMPSFFSA-N
MW506.71 g/mol
LogP6.22
Rot. Bonds11

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

(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 20672386) has the molecular formula C32H43FN2O2 and a molecular weight of 506.71 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID20672386
Molecular FormulaC32H43FN2O2
Molecular Weight506.71 g/mol
Exact Mass506.33
IUPAC Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C32H43FN2O2/c33-29-14-6-13-27(20-29)30-23-35(31(32(36)37)19-26-11-5-12-26)22-28(30)21-34-17-15-25(16-18-34)10-4-9-24-7-2-1-3-8-24/h1-3,6-8,13-14,20,25-26,28,30-31H,4-5,9-12,15-19,21-23H2,(H,36,37)/t28-,30+,31+/m0/s1
InChIKeyOMBXIIQERBKCSZ-FAOMPSFFSA-N
XLogP6.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-2-{3-[4-hydroxy-4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]-4-phenyltetrahydro-1H-1-pyrrolyl}acetic acid
CID 501046
2-{3-[4-hydroxy-4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]-4-phenyltetrahydro-1H-1-pyrrolyl}-2-phenylacetic acid
CID 501051
2-cyclohexyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501055
3-methyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}butanoic acid
CID 501056
2-cyclobutyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501060
(R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 501062
2-cyclopentyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501063
(R)-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
(R)-3-cyclobutyl-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 10347790
(2R)-2-[(3S)-3alpha-[4-[3,3-Difluoro-3-(4-fluorophenyl)propyl]piperidinomethyl]-4beta-(3-fluorophenyl)pyrrolizino]isovaleric acid
CID 20672360
(R)-Cyclohexyl-((3S,4S)-3-{4-[3,3-difluoro-3-(4-fluoro-phenyl)-propyl]-piperidin-1-ylmethyl}-4-phenyl-pyrrolidin-1-yl)-acetic acid
CID 20672362
(R)-2-[(S)-3-{4-[3-(4-Cyano-phenyl)-propyl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-cyclobutyl-propionic acid
CID 20672370

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 20672386) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is OMBXIIQERBKCSZ-FAOMPSFFSA-N. The full InChI is InChI=1S/C32H43FN2O2/c33-29-14-6-13-27(20-29)30-23-35(31(32(36)37)19-26-11-5-12-26)22-28(30)21-34-17-15-25(16-18-34)10-4-9-24-7-2-1-3-8-24/h1-3,6-8,13-14,20,25-26,28,30-31H,4-5,9-12,15-19,21-23H2,(H,36,37)/t28-,30+,31+/m0/s1.
What are the key properties of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 506.71 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20672386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).