(4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H19N5O7S — CID 23048126

About (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23048126) has the molecular formula C19H19N5O7S and a molecular weight of 461.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23048126
• Molecular Formula: C19H19N5O7S
• Molecular Weight: 461.46 g/mol
• Exact Mass: 461.10
• IUPAC Name: (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(=O)c1cnnn1CC1(C)SC2CC(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H19N5O7S/c1-19(10-22-13(8-20-21-22)17(26)30-2)16(23-14(25)7-15(23)32-19)18(27)31-9-11-3-5-12(6-4-11)24(28)29/h3-6,8,15-16H,7,9-10H2,1-2H3
• InChIKey: SZLHFJBIDBIBDK-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 146.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.46
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23048126) is (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)c1cnnn1CC1(C)SC2CC(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is SZLHFJBIDBIBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O7S/c1-19(10-22-13(8-20-21-22)17(26)30-2)16(23-14(25)7-15(23)32-19)18(27)31-9-11-3-5-12(6-4-11)24(28)29/h3-6,8,15-16H,7,9-10H2,1-2H3.

What are the key properties of (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 461.46 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23048126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).