tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C20H28BrN3O4 — CID 157293646

About tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 157293646) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 157293646
• Molecular Formula: C20H28BrN3O4
• Molecular Weight: 454.37 g/mol
• Exact Mass: 453.13
• IUPAC Name: tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: COCc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(CN)C[C@H]2N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28BrN3O4/c1-19(2,3)28-18(26)24-14(8-20(11-22)9-16(20)24)15(25)7-13-12(10-27-4)5-6-17(21)23-13/h5-6,14,16H,7-11,22H2,1-4H3/t14-,16+,20-/m0/s1
• InChIKey: WHCDHAZXOFTMCW-NBQZKYEYSA-N
• XLogP: 2.83
• TPSA: 94.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.37
LogP ≤ 5	2.83
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 (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 157293646) is tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is COCc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(CN)C[C@H]2N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is WHCDHAZXOFTMCW-NBQZKYEYSA-N. The full InChI is InChI=1S/C20H28BrN3O4/c1-19(2,3)28-18(26)24-14(8-20(11-22)9-16(20)24)15(25)7-13-12(10-27-4)5-6-17(21)23-13/h5-6,14,16H,7-11,22H2,1-4H3/t14-,16+,20-/m0/s1.

What are the key properties of tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 454.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 157293646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).