2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C36H50N4O6 — CID 21341214

About 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 21341214) has the molecular formula C36H50N4O6 and a molecular weight of 634.82 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 21341214
• Molecular Formula: C36H50N4O6
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.37
• IUPAC Name: 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: CCCN(C(=O)OCCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
• InChI: InChI=1S/C36H50N4O6/c1-2-20-39(36(43)46-23-19-27-13-15-32(16-14-27)40(44)45)31-17-21-37(22-18-31)24-30-25-38(26-33(30)28-9-5-3-6-10-28)34(35(41)42)29-11-7-4-8-12-29/h3,5-6,9-10,13-16,29-31,33-34H,2,4,7-8,11-12,17-26H2,1H3,(H,41,42)
• InChIKey: WURZLBYSMXQELE-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 116.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 21341214) is 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is CCCN(C(=O)OCCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.

What is the InChIKey of 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The InChIKey is WURZLBYSMXQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O6/c1-2-20-39(36(43)46-23-19-27-13-15-32(16-14-27)40(44)45)31-17-21-37(22-18-31)24-30-25-38(26-33(30)28-9-5-3-6-10-28)34(35(41)42)29-11-7-4-8-12-29/h3,5-6,9-10,13-16,29-31,33-34H,2,4,7-8,11-12,17-26H2,1H3,(H,41,42).

What are the key properties of 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 634.82 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 21341214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).