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

C19H26BrN3O6S — CID 126670752

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

tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 126670752) has the molecular formula C19H26BrN3O6S and a molecular weight of 504.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 126670752
• Molecular Formula: C19H26BrN3O6S
• Molecular Weight: 504.40 g/mol
• Exact Mass: 503.07
• IUPAC Name: tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: Cc1ccc(Br)nc1NC(=O)[C@@H]1CC2(COS(C)(=O)=O)CC2N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H26BrN3O6S/c1-11-6-7-14(20)21-15(11)22-16(24)12-8-19(10-28-30(5,26)27)9-13(19)23(12)17(25)29-18(2,3)4/h6-7,12-13H,8-10H2,1-5H3,(H,21,22,24)/t12-,13?,19?/m0/s1
• InChIKey: FAKZJSNVJBJIFS-GLIABKTBSA-N
• XLogP: 2.84
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 126670752) is tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is Cc1ccc(Br)nc1NC(=O)[C@@H]1CC2(COS(C)(=O)=O)CC2N1C(=O)OC(C)(C)C.

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

The InChIKey is FAKZJSNVJBJIFS-GLIABKTBSA-N. The full InChI is InChI=1S/C19H26BrN3O6S/c1-11-6-7-14(20)21-15(11)22-16(24)12-8-19(10-28-30(5,26)27)9-13(19)23(12)17(25)29-18(2,3)4/h6-7,12-13H,8-10H2,1-5H3,(H,21,22,24)/t12-,13?,19?/m0/s1.

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

tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 504.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 126670752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).