methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

C29H36N2O4 — CID 139345501

About methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate (PubChem CID 139345501) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
• PubChem CID: 139345501
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CCC4(CC3)CC4)noc2C2CC2)cc1
• InChI: InChI=1S/C29H36N2O4/c1-33-28(32)20-4-6-22(7-5-20)31-16-21-14-23(31)15-25(21)34-17-24-26(30-35-27(24)19-2-3-19)18-8-10-29(11-9-18)12-13-29/h4-7,18-19,21,23,25H,2-3,8-17H2,1H3/t21-,23-,25+/m0/s1
• InChIKey: JLXANVUFYVCTCO-UMXIMWEHSA-N
• XLogP: 5.96
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?

The IUPAC name of methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate (CID 139345501) is methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?

The canonical SMILES for methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate is COC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CCC4(CC3)CC4)noc2C2CC2)cc1.

What is the InChIKey of methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?

The InChIKey is JLXANVUFYVCTCO-UMXIMWEHSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-33-28(32)20-4-6-22(7-5-20)31-16-21-14-23(31)15-25(21)34-17-24-26(30-35-27(24)19-2-3-19)18-8-10-29(11-9-18)12-13-29/h4-7,18-19,21,23,25H,2-3,8-17H2,1H3/t21-,23-,25+/m0/s1.

What are the key properties of methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?

methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate has a molecular weight of 476.62 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S,4S,5R)-5-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate is sourced from PubChem (CID 139345501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).