tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C20H23BrN4O4 — CID 147143409

About tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 147143409) has the molecular formula C20H23BrN4O4 and a molecular weight of 463.33 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 147143409
• Molecular Formula: C20H23BrN4O4
• Molecular Weight: 463.33 g/mol
• Exact Mass: 462.09
• IUPAC Name: tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(c3cnco3)CC2N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H23BrN4O4/c1-11-5-6-15(21)23-16(11)24-17(26)12-7-20(14-9-22-10-28-14)8-13(20)25(12)18(27)29-19(2,3)4/h5-6,9-10,12-13H,7-8H2,1-4H3,(H,23,24,26)/t12-,13?,20+/m0/s1
• InChIKey: BSOKSSLULFQPDC-JINAVZGSSA-N
• XLogP: 3.80
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.33
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 147143409) is tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(c3cnco3)CC2N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is BSOKSSLULFQPDC-JINAVZGSSA-N. The full InChI is InChI=1S/C20H23BrN4O4/c1-11-5-6-15(21)23-16(11)24-17(26)12-7-20(14-9-22-10-28-14)8-13(20)25(12)18(27)29-19(2,3)4/h5-6,9-10,12-13H,7-8H2,1-4H3,(H,23,24,26)/t12-,13?,20+/m0/s1.

What are the key properties of tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 463.33 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 147143409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).