N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide

C17H24N2O4 — CID 100899008

About N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide

N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 100899008) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 100899008
• Molecular Formula: C17H24N2O4
• Molecular Weight: 320.39 g/mol
• Exact Mass: 320.17
• IUPAC Name: N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide
• SMILES: CC1(C)[C@H](NC(=O)c2ncoc2[C@@H]2CCCO2)[C@@H]2CCCO[C@H]21
• InChI: InChI=1S/C17H24N2O4/c1-17(2)14(10-5-3-8-22-15(10)17)19-16(20)12-13(23-9-18-12)11-6-4-7-21-11/h9-11,14-15H,3-8H2,1-2H3,(H,19,20)/t10-,11-,14+,15+/m0/s1
• InChIKey: QKCCZMYGPHLWGQ-UOVKNHIHSA-N
• XLogP: 2.46
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.39
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide (CID 100899008) is N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide is CC1(C)[C@H](NC(=O)c2ncoc2[C@@H]2CCCO2)[C@@H]2CCCO[C@H]21.

What is the InChIKey of N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is QKCCZMYGPHLWGQ-UOVKNHIHSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2)14(10-5-3-8-22-15(10)17)19-16(20)12-13(23-9-18-12)11-6-4-7-21-11/h9-11,14-15H,3-8H2,1-2H3,(H,19,20)/t10-,11-,14+,15+/m0/s1.

What are the key properties of N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide?

N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 320.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 100899008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).