2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid

C18H21N3O5 — CID 69034816

About 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid

2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 69034816) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid
• PubChem CID: 69034816
• Molecular Formula: C18H21N3O5
• Molecular Weight: 359.38 g/mol
• Exact Mass: 359.15
• IUPAC Name: 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1nc2c(C(=O)O)cccc2o1
• InChI: InChI=1S/C18H21N3O5/c1-18(2,3)26-17(24)21-9-10-7-11(21)8-20(10)16-19-14-12(15(22)23)5-4-6-13(14)25-16/h4-6,10-11H,7-9H2,1-3H3,(H,22,23)/t10?,11-/m0/s1
• InChIKey: DPTQEVVXOQJQFX-DTIOYNMSSA-N
• XLogP: 2.72
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.38
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid?

The IUPAC name of 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid (CID 69034816) is 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid.

What is the SMILES notation for 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid?

The canonical SMILES for 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1nc2c(C(=O)O)cccc2o1.

What is the InChIKey of 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid?

The InChIKey is DPTQEVVXOQJQFX-DTIOYNMSSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-18(2,3)26-17(24)21-9-10-7-11(21)8-20(10)16-19-14-12(15(22)23)5-4-6-13(14)25-16/h4-6,10-11H,7-9H2,1-3H3,(H,22,23)/t10?,11-/m0/s1.

What are the key properties of 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid?

2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 69034816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).