3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C23H24N2O4 — CID 146039773

About 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 146039773) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• PubChem CID: 146039773
• Molecular Formula: C23H24N2O4
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.17
• IUPAC Name: 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• SMILES: O=C(Cn1c(=O)oc2ccccc21)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
• InChI: InChI=1S/C23H24N2O4/c26-15-23(12-16-6-2-1-3-7-16)13-17-10-11-20(23)25(17)21(27)14-24-18-8-4-5-9-19(18)29-22(24)28/h1-9,17,20,26H,10-15H2/t17-,20+,23-/m0/s1
• InChIKey: GCABUMHKVKPEOF-WGGBDISSSA-N
• XLogP: 2.58
• TPSA: 75.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 146039773) is 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2.

What is the InChIKey of 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The InChIKey is GCABUMHKVKPEOF-WGGBDISSSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-15-23(12-16-6-2-1-3-7-16)13-17-10-11-20(23)25(17)21(27)14-24-18-8-4-5-9-19(18)29-22(24)28/h1-9,17,20,26H,10-15H2/t17-,20+,23-/m0/s1.

What are the key properties of 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 392.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 146039773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).