benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H22N2O9S — CID 88771315

About benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88771315) has the molecular formula C25H22N2O9S and a molecular weight of 526.52 g/mol. Its IUPAC name is benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88771315
• Molecular Formula: C25H22N2O9S
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.10
• IUPAC Name: benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](C(C=O)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2SC1
• InChI: InChI=1S/C25H22N2O9S/c1-15-14-37-23-20(22(29)26(23)21(15)24(30)34-12-16-5-3-2-4-6-16)19(11-28)36-25(31)35-13-17-7-9-18(10-8-17)27(32)33/h2-11,19-20,23H,12-14H2,1H3/t19?,20-,23-/m0/s1
• InChIKey: LLOJVFOYTUOHIE-MQBGSOHWSA-N
• XLogP: 3.36
• TPSA: 142.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88771315) is benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](C(C=O)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]2SC1.

What is the InChIKey of benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LLOJVFOYTUOHIE-MQBGSOHWSA-N. The full InChI is InChI=1S/C25H22N2O9S/c1-15-14-37-23-20(22(29)26(23)21(15)24(30)34-12-16-5-3-2-4-6-16)19(11-28)36-25(31)35-13-17-7-9-18(10-8-17)27(32)33/h2-11,19-20,23H,12-14H2,1H3/t19?,20-,23-/m0/s1.

What are the key properties of benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 526.52 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88771315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).