(4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H21N5O9S — CID 70431028

About (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70431028) has the molecular formula C21H21N5O9S and a molecular weight of 519.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70431028
• Molecular Formula: C21H21N5O9S
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.11
• IUPAC Name: (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C=CCOC(=O)c1cnnn1C[C@@]1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@@H]2S1(=O)=O
• InChI: InChI=1S/C21H21N5O9S/c1-3-8-34-19(28)15-10-22-23-24(15)12-21(2)18(25-16(27)9-17(25)36(21,32)33)20(29)35-11-13-4-6-14(7-5-13)26(30)31/h3-7,10,17-18H,1,8-9,11-12H2,2H3/t17-,18-,21-/m0/s1
• InChIKey: YRIVYLNMRPAUOM-WFXMLNOXSA-N
• XLogP: 0.39
• TPSA: 180.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70431028) is (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)c1cnnn1C[C@@]1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@@H]2S1(=O)=O.

What is the InChIKey of (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is YRIVYLNMRPAUOM-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H21N5O9S/c1-3-8-34-19(28)15-10-22-23-24(15)12-21(2)18(25-16(27)9-17(25)36(21,32)33)20(29)35-11-13-4-6-14(7-5-13)26(30)31/h3-7,10,17-18H,1,8-9,11-12H2,2H3/t17-,18-,21-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 519.49 g/mol, XLogP of 0.39, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-4,4,7-trioxo-3-[(5-prop-2-enoxycarbonyltriazol-1-yl)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70431028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).