methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid

C21H24N4O5 — CID 155337733

About methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid

methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid (PubChem CID 155337733) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid
• PubChem CID: 155337733
• Molecular Formula: C21H24N4O5
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.17
• IUPAC Name: methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid
• SMILES: CN(Cc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1)C(=O)O
• InChI: InChI=1S/C21H24N4O5/c1-23(20(27)28)11-15-9-16(22-30-15)17-10-21(7-8-21)18-12-24(17)19(26)25(18)29-13-14-5-3-2-4-6-14/h2-6,9,17-18H,7-8,10-13H2,1H3,(H,27,28)/t17-,18-/m0/s1
• InChIKey: AEDSFMSJOUQEEP-ROUUACIJSA-N
• XLogP: 3.25
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid?

The IUPAC name of methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid (CID 155337733) is methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid.

What is the SMILES notation for methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid?

The canonical SMILES for methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid is CN(Cc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1)C(=O)O.

What is the InChIKey of methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid?

The InChIKey is AEDSFMSJOUQEEP-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-23(20(27)28)11-15-9-16(22-30-15)17-10-21(7-8-21)18-12-24(17)19(26)25(18)29-13-14-5-3-2-4-6-14/h2-6,9,17-18H,7-8,10-13H2,1H3,(H,27,28)/t17-,18-/m0/s1.

What are the key properties of methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid?

methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid has a molecular weight of 412.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid is sourced from PubChem (CID 155337733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).