benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C26H29FN2O6S — CID 67856688

About benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67856688) has the molecular formula C26H29FN2O6S and a molecular weight of 516.59 g/mol. Its IUPAC name is benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 67856688
• Molecular Formula: C26H29FN2O6S
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.17
• IUPAC Name: benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1C(=O)N2CC(COc3ccc(F)cc3)(C(=O)OCc3ccccc3)CS[C@H]12
• InChI: InChI=1S/C26H29FN2O6S/c1-25(2,3)35-24(32)28-20-21(30)29-14-26(16-36-22(20)29,15-34-19-11-9-18(27)10-12-19)23(31)33-13-17-7-5-4-6-8-17/h4-12,20,22H,13-16H2,1-3H3,(H,28,32)/t20?,22-,26?/m1/s1
• InChIKey: MCNLUOQLCYCCNK-SANWMBSTSA-N
• XLogP: 3.74
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 67856688) is benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)OC(=O)NC1C(=O)N2CC(COc3ccc(F)cc3)(C(=O)OCc3ccccc3)CS[C@H]12.

What is the InChIKey of benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is MCNLUOQLCYCCNK-SANWMBSTSA-N. The full InChI is InChI=1S/C26H29FN2O6S/c1-25(2,3)35-24(32)28-20-21(30)29-14-26(16-36-22(20)29,15-34-19-11-9-18(27)10-12-19)23(31)33-13-17-7-5-4-6-8-17/h4-12,20,22H,13-16H2,1-3H3,(H,28,32)/t20?,22-,26?/m1/s1.

What are the key properties of benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 516.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6R)-3-[(4-fluorophenoxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67856688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).