tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C21H31N3O4 — CID 123208495

About tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 123208495) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 123208495
• Molecular Formula: C21H31N3O4
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.23
• IUPAC Name: tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: Cc1ccncc1OCC(C)(C)NC(=O)C1C2CN(C(=O)OC(C)(C)C)CC21
• InChI: InChI=1S/C21H31N3O4/c1-13-7-8-22-9-16(13)27-12-21(5,6)23-18(25)17-14-10-24(11-15(14)17)19(26)28-20(2,3)4/h7-9,14-15,17H,10-12H2,1-6H3,(H,23,25)
• InChIKey: FZXKMYPGZXKUSC-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 123208495) is tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1ccncc1OCC(C)(C)NC(=O)C1C2CN(C(=O)OC(C)(C)C)CC21.

What is the InChIKey of tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is FZXKMYPGZXKUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-13-7-8-22-9-16(13)27-12-21(5,6)23-18(25)17-14-10-24(11-15(14)17)19(26)28-20(2,3)4/h7-9,14-15,17H,10-12H2,1-6H3,(H,23,25).

What are the key properties of tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 123208495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).