tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine

C34H49ClN4O5 — CID 156893531

About tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine

tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine (PubChem CID 156893531) has the molecular formula C34H49ClN4O5 and a molecular weight of 629.24 g/mol. Its IUPAC name is tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine.

Molecular Properties

• Compound Name: tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine
• PubChem CID: 156893531
• Molecular Formula: C34H49ClN4O5
• Molecular Weight: 629.24 g/mol
• Exact Mass: 628.34
• IUPAC Name: tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine
• SMILES: CC(C)(C)OC(=O)N1CC(O)CC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C=O)c1cncc(Cl)c1.CNC1CCCCC1
• InChI: InChI=1S/C27H34ClN3O5.C7H15N/c1-26(2,3)18-7-9-20(10-8-18)31(23(16-32)17-11-19(28)14-29-13-17)24(34)22-12-21(33)15-30(22)25(35)36-27(4,5)6;1-8-7-5-3-2-4-6-7/h7-11,13-14,16,21-23,33H,12,15H2,1-6H3;7-8H,2-6H2,1H3
• InChIKey: TXWHEDCRQCMTKG-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.24
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine?

The IUPAC name of tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine (CID 156893531) is tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine.

What is the SMILES notation for tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine?

The canonical SMILES for tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine is CC(C)(C)OC(=O)N1CC(O)CC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C=O)c1cncc(Cl)c1.CNC1CCCCC1.

What is the InChIKey of tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine?

The InChIKey is TXWHEDCRQCMTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O5.C7H15N/c1-26(2,3)18-7-9-20(10-8-18)31(23(16-32)17-11-19(28)14-29-13-17)24(34)22-12-21(33)15-30(22)25(35)36-27(4,5)6;1-8-7-5-3-2-4-6-7/h7-11,13-14,16,21-23,33H,12,15H2,1-6H3;7-8H,2-6H2,1H3.

What are the key properties of tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine?

tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine has a molecular weight of 629.24 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine is sourced from PubChem (CID 156893531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).