(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid

C85H113F2N6O6+ — CID 159561398

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 159561398) has the molecular formula C85H113F2N6O6+ and a molecular weight of 1352.87 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
• PubChem CID: 159561398
• Molecular Formula: C85H113F2N6O6+
• Molecular Weight: 1352.87 g/mol
• Exact Mass: 1351.87
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.CC(C)[C@H](C(=O)O)[N+]1(C)C[C@H](CN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C30H40N2O2.C28H37FN2O2.C27H35FN2O2/c33-30(34)29(26-14-8-3-9-15-26)32-21-27(28(22-32)25-12-6-2-7-13-25)20-31-18-16-24(17-19-31)23-10-4-1-5-11-23;1-20(2)27(28(32)33)31(3)18-24(26(19-31)23-7-5-4-6-8-23)17-30-15-13-22(14-16-30)21-9-11-25(29)12-10-21;1-19(2)26(27(31)32)30-17-23(25(18-30)22-6-4-3-5-7-22)16-29-14-12-21(13-15-29)20-8-10-24(28)11-9-20/h1-2,4-7,10-13,24,26-29H,3,8-9,14-22H2,(H,33,34);4-12,20,22,24,26-27H,13-19H2,1-3H3;3-11,19,21,23,25-26H,12-18H2,1-2H3,(H,31,32)/p+1/t27-,28+,29+;24-,26+,27+,31?;23-,25+,26+/m000/s1
• InChIKey: NGCPQWYIFFAXEI-TYFGPEFYSA-O
• XLogP: 15.42
• TPSA: 128.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1352.87
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid (CID 159561398) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.CC(C)[C@H](C(=O)O)[N+]1(C)C[C@H](CN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?

The InChIKey is NGCPQWYIFFAXEI-TYFGPEFYSA-O. The full InChI is InChI=1S/C30H40N2O2.C28H37FN2O2.C27H35FN2O2/c33-30(34)29(26-14-8-3-9-15-26)32-21-27(28(22-32)25-12-6-2-7-13-25)20-31-18-16-24(17-19-31)23-10-4-1-5-11-23;1-20(2)27(28(32)33)31(3)18-24(26(19-31)23-7-5-4-6-8-23)17-30-15-13-22(14-16-30)21-9-11-25(29)12-10-21;1-19(2)26(27(31)32)30-17-23(25(18-30)22-6-4-3-5-7-22)16-29-14-12-21(13-15-29)20-8-10-24(28)11-9-20/h1-2,4-7,10-13,24,26-29H,3,8-9,14-22H2,(H,33,34);4-12,20,22,24,26-27H,13-19H2,1-3H3;3-11,19,21,23,25-26H,12-18H2,1-2H3,(H,31,32)/p+1/t27-,28+,29+;24-,26+,27+,31?;23-,25+,26+/m000/s1.

What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid?

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 1352.87 g/mol, XLogP of 15.42, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 159561398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).