2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine

C34H50N2O2 — CID 142021396

About 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine

2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine (PubChem CID 142021396) has the molecular formula C34H50N2O2 and a molecular weight of 518.79 g/mol. Its IUPAC name is 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine.

Molecular Properties

• Compound Name: 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine
• PubChem CID: 142021396
• Molecular Formula: C34H50N2O2
• Molecular Weight: 518.79 g/mol
• Exact Mass: 518.39
• IUPAC Name: 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine
• SMILES: CC(Cc1ccccc1)CC1CCN(C)CC1.O=C(O)C(C1CCCCC1)N1CC[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C18H25NO2.C16H25N/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-14(12-15-6-4-3-5-7-15)13-16-8-10-17(2)11-9-16/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);3-7,14,16H,8-13H2,1-2H3/t16-,17?;/m1./s1
• InChIKey: FWRGFUFCCIHWOP-RBMDBAKPSA-N
• XLogP: 7.11
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.79
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine?

The IUPAC name of 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine (CID 142021396) is 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine.

What is the SMILES notation for 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine?

The canonical SMILES for 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine is CC(Cc1ccccc1)CC1CCN(C)CC1.O=C(O)C(C1CCCCC1)N1CC[C@@H](c2ccccc2)C1.

What is the InChIKey of 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine?

The InChIKey is FWRGFUFCCIHWOP-RBMDBAKPSA-N. The full InChI is InChI=1S/C18H25NO2.C16H25N/c20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14;1-14(12-15-6-4-3-5-7-15)13-16-8-10-17(2)11-9-16/h1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21);3-7,14,16H,8-13H2,1-2H3/t16-,17?;/m1./s1.

What are the key properties of 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine?

2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine has a molecular weight of 518.79 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine is sourced from PubChem (CID 142021396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).