dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate

C21H21N5O9S — CID 14769712

About dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate

dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate (PubChem CID 14769712) has the molecular formula C21H21N5O9S and a molecular weight of 519.49 g/mol. Its IUPAC name is dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
• PubChem CID: 14769712
• Molecular Formula: C21H21N5O9S
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.11
• IUPAC Name: dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
• SMILES: COC(=O)c1nnn(C[C@]2(C)S[C@@H]3CC(=O)N3[C@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C(=O)OC
• InChI: InChI=1S/C21H21N5O9S/c1-21(10-24-16(19(29)34-3)15(22-23-24)18(28)33-2)17(25-13(27)8-14(25)36-21)20(30)35-9-11-4-6-12(7-5-11)26(31)32/h4-7,14,17H,8-10H2,1-3H3/t14-,17+,21+/m1/s1
• InChIKey: DPYMBRMNTRIPRZ-FNXXIHLHSA-N
• XLogP: 0.94
• TPSA: 173.06 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate?

The IUPAC name of dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate (CID 14769712) is dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(C[C@]2(C)S[C@@H]3CC(=O)N3[C@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C(=O)OC.

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

The InChIKey is DPYMBRMNTRIPRZ-FNXXIHLHSA-N. The full InChI is InChI=1S/C21H21N5O9S/c1-21(10-24-16(19(29)34-3)15(22-23-24)18(28)33-2)17(25-13(27)8-14(25)36-21)20(30)35-9-11-4-6-12(7-5-11)26(31)32/h4-7,14,17H,8-10H2,1-3H3/t14-,17+,21+/m1/s1.

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

dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate has a molecular weight of 519.49 g/mol, XLogP of 0.94, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 14769712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).