(4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H21N5O7S — CID 15616808

About (4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 15616808) has the molecular formula C20H21N5O7S and a molecular weight of 475.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 15616808
• Molecular Formula: C20H21N5O7S
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.12
• IUPAC Name: (4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(=O)c1c(C)nnn1C[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H21N5O7S/c1-11-16(18(27)31-3)23(22-21-11)10-20(2)17(24-14(26)8-15(24)33-20)19(28)32-9-12-4-6-13(7-5-12)25(29)30/h4-7,15,17H,8-10H2,1-3H3/t15-,17+,20+/m1/s1
• InChIKey: OKPJDCZHFVPFJP-SYNHAJSKSA-N
• XLogP: 1.46
• TPSA: 146.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	1.46
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 (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 15616808) is (4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-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 (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)c1c(C)nnn1C[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is OKPJDCZHFVPFJP-SYNHAJSKSA-N. The full InChI is InChI=1S/C20H21N5O7S/c1-11-16(18(27)31-3)23(22-21-11)10-20(2)17(24-14(26)8-15(24)33-20)19(28)32-9-12-4-6-13(7-5-12)25(29)30/h4-7,15,17H,8-10H2,1-3H3/t15-,17+,20+/m1/s1.

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

(4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 475.48 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 15616808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).