(4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C34H44N4O6 — CID 16728020

About (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

(4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 16728020) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
• PubChem CID: 16728020
• Molecular Formula: C34H44N4O6
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.33
• IUPAC Name: (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
• SMILES: C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CN(C(=O)C3CCCCC3)C[C@@]2(O)c2ccccc2)CC1
• InChI: InChI=1S/C34H44N4O6/c1-2-19-37(33(40)44-24-26-13-15-31(16-14-26)38(42)43)30-17-20-35(21-18-30)22-29-23-36(32(39)27-9-5-3-6-10-27)25-34(29,41)28-11-7-4-8-12-28/h2,4,7-8,11-16,27,29-30,41H,1,3,5-6,9-10,17-25H2/t29-,34-/m1/s1
• InChIKey: YIUCIHPCMLBLOR-ANHUGMMASA-N
• XLogP: 5.11
• TPSA: 116.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The IUPAC name of (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 16728020) is (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The canonical SMILES for (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CN(C(=O)C3CCCCC3)C[C@@]2(O)c2ccccc2)CC1.

What is the InChIKey of (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The InChIKey is YIUCIHPCMLBLOR-ANHUGMMASA-N. The full InChI is InChI=1S/C34H44N4O6/c1-2-19-37(33(40)44-24-26-13-15-31(16-14-26)38(42)43)30-17-20-35(21-18-30)22-29-23-36(32(39)27-9-5-3-6-10-27)25-34(29,41)28-11-7-4-8-12-28/h2,4,7-8,11-16,27,29-30,41H,1,3,5-6,9-10,17-25H2/t29-,34-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

(4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 604.75 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 16728020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).