tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate

C25H33N3O5 — CID 146265796

About tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate

tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate (PubChem CID 146265796) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
• PubChem CID: 146265796
• Molecular Formula: C25H33N3O5
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.24
• IUPAC Name: tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
• SMILES: COc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)OC(C)(C)C)C2)c(OC)n1
• InChI: InChI=1S/C25H33N3O5/c1-16(2)17-10-8-9-11-18(17)25(14-28(15-25)23(30)33-24(3,4)5)22(29)26-19-12-13-20(31-6)27-21(19)32-7/h8-13,16H,14-15H2,1-7H3,(H,26,29)
• InChIKey: CYSXECGBVQYYFD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate (CID 146265796) is tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate is COc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)OC(C)(C)C)C2)c(OC)n1.

What is the InChIKey of tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?

The InChIKey is CYSXECGBVQYYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-16(2)17-10-8-9-11-18(17)25(14-28(15-25)23(30)33-24(3,4)5)22(29)26-19-12-13-20(31-6)27-21(19)32-7/h8-13,16H,14-15H2,1-7H3,(H,26,29).

What are the key properties of tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?

tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate is sourced from PubChem (CID 146265796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).