tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine

C33H48N4O4 — CID 156894678

About tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine

tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine (PubChem CID 156894678) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine.

Molecular Properties

• Compound Name: tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine
• PubChem CID: 156894678
• Molecular Formula: C33H48N4O4
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.37
• IUPAC Name: tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine
• SMILES: CC(C)(C)OC(=O)N1CCC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C=O)c1cccnc1.CNC1CCCCC1
• InChI: InChI=1S/C26H33N3O4.C7H15N/c1-25(2,3)19-9-11-20(12-10-19)29(22(17-30)18-8-7-14-27-16-18)23(31)21-13-15-28(21)24(32)33-26(4,5)6;1-8-7-5-3-2-4-6-7/h7-12,14,16-17,21-22H,13,15H2,1-6H3;7-8H,2-6H2,1H3
• InChIKey: KVJVCDDZFMVXAT-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine?

The IUPAC name of tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine (CID 156894678) is tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine.

What is the SMILES notation for tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine?

The canonical SMILES for tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine is CC(C)(C)OC(=O)N1CCC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C=O)c1cccnc1.CNC1CCCCC1.

What is the InChIKey of tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine?

The InChIKey is KVJVCDDZFMVXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4.C7H15N/c1-25(2,3)19-9-11-20(12-10-19)29(22(17-30)18-8-7-14-27-16-18)23(31)21-13-15-28(21)24(32)33-26(4,5)6;1-8-7-5-3-2-4-6-7/h7-12,14,16-17,21-22H,13,15H2,1-6H3;7-8H,2-6H2,1H3.

What are the key properties of tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine?

tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine has a molecular weight of 564.77 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4-tert-butylphenyl)-(2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate;N-methylcyclohexanamine is sourced from PubChem (CID 156894678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).