tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

C19H26BrN3O4 — CID 135317983

About tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 135317983) has the molecular formula C19H26BrN3O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 135317983
• Molecular Formula: C19H26BrN3O4
• Molecular Weight: 440.34 g/mol
• Exact Mass: 439.11
• IUPAC Name: tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: COCc1ccc(Br)nc1NC(=O)C1CC2(C)CC2N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H26BrN3O4/c1-18(2,3)27-17(25)23-12(8-19(4)9-13(19)23)16(24)22-15-11(10-26-5)6-7-14(20)21-15/h6-7,12-13H,8-10H2,1-5H3,(H,21,22,24)
• InChIKey: SPTFJDZWDOLXRB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.34
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 135317983) is tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is COCc1ccc(Br)nc1NC(=O)C1CC2(C)CC2N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is SPTFJDZWDOLXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O4/c1-18(2,3)27-17(25)23-12(8-19(4)9-13(19)23)16(24)22-15-11(10-26-5)6-7-14(20)21-15/h6-7,12-13H,8-10H2,1-5H3,(H,21,22,24).

What are the key properties of tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 440.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 135317983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).