tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate

C24H25ClN2O3 — CID 138980743

About tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate

tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate (PubChem CID 138980743) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate
• PubChem CID: 138980743
• Molecular Formula: C24H25ClN2O3
• Molecular Weight: 424.93 g/mol
• Exact Mass: 424.16
• IUPAC Name: tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](c1ccc(Cl)cc1)[C@@H](c1ccccc1)c1cccc[n+]1[O-]
• InChI: InChI=1S/C24H25ClN2O3/c1-24(2,3)30-23(28)26-22(18-12-14-19(25)15-13-18)21(17-9-5-4-6-10-17)20-11-7-8-16-27(20)29/h4-16,21-22H,1-3H3,(H,26,28)/t21-,22-/m0/s1
• InChIKey: BSBSDBZCMJIQES-VXKWHMMOSA-N
• XLogP: 5.37
• TPSA: 65.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.93
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate (CID 138980743) is tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(Cl)cc1)[C@@H](c1ccccc1)c1cccc[n+]1[O-].

What is the InChIKey of tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate?

The InChIKey is BSBSDBZCMJIQES-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-24(2,3)30-23(28)26-22(18-12-14-19(25)15-13-18)21(17-9-5-4-6-10-17)20-11-7-8-16-27(20)29/h4-16,21-22H,1-3H3,(H,26,28)/t21-,22-/m0/s1.

What are the key properties of tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate?

tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate has a molecular weight of 424.93 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 138980743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).