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

C21H25N5O7S — CID 70430517

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

(4-nitrophenyl)methyl (2S,3S,5S)-3-[(5-butyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70430517) has the molecular formula C21H25N5O7S and a molecular weight of 491.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,3S,5S)-3-[(5-butyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,3S,5S)-3-[(5-butyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70430517
• Molecular Formula: C21H25N5O7S
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.15
• IUPAC Name: (4-nitrophenyl)methyl (2S,3S,5S)-3-[(5-butyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCCCc1cnnn1C[C@@]1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@@H]2S1(=O)=O
• InChI: InChI=1S/C21H25N5O7S/c1-3-4-5-16-11-22-23-24(16)13-21(2)19(25-17(27)10-18(25)34(21,31)32)20(28)33-12-14-6-8-15(9-7-14)26(29)30/h6-9,11,18-19H,3-5,10,12-13H2,1-2H3/t18-,19-,21-/m0/s1
• InChIKey: IDZABKODAZHBBM-ZJOUEHCJSA-N
• XLogP: 1.39
• TPSA: 154.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (4-nitrophenyl)methyl (2S,3S,5S)-3-[(5-butyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70430517) is (4-nitrophenyl)methyl (2S,3S,5S)-3-[(5-butyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (2S,3S,5S)-3-[(5-butyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCc1cnnn1C[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-[(5-butyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is IDZABKODAZHBBM-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H25N5O7S/c1-3-4-5-16-11-22-23-24(16)13-21(2)19(25-17(27)10-18(25)34(21,31)32)20(28)33-12-14-6-8-15(9-7-14)26(29)30/h6-9,11,18-19H,3-5,10,12-13H2,1-2H3/t18-,19-,21-/m0/s1.

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

(4-nitrophenyl)methyl (2S,3S,5S)-3-[(5-butyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 491.53 g/mol, XLogP of 1.39, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,3S,5S)-3-[(5-butyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70430517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).