(4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H30N6O6SSi — CID 56628369

About (4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 56628369) has the molecular formula C23H30N6O6SSi and a molecular weight of 546.68 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 56628369
• Molecular Formula: C23H30N6O6SSi
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.17
• IUPAC Name: (4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: Cc1nnnn1CCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@H](C)O[Si](C)(C)C)[C@H]2C1
• InChI: InChI=1S/C23H30N6O6SSi/c1-14(35-37(3,4)5)20-18-12-19(36-11-10-27-15(2)24-25-26-27)21(28(18)22(20)30)23(31)34-13-16-6-8-17(9-7-16)29(32)33/h6-9,14,18,20H,10-13H2,1-5H3/t14-,18+,20+/m0/s1
• InChIKey: RMEVDVDAAQLCOD-BOUXLOLZSA-N
• XLogP: 3.05
• TPSA: 142.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 56628369) is (4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1nnnn1CCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@H](C)O[Si](C)(C)C)[C@H]2C1.

What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is RMEVDVDAAQLCOD-BOUXLOLZSA-N. The full InChI is InChI=1S/C23H30N6O6SSi/c1-14(35-37(3,4)5)20-18-12-19(36-11-10-27-15(2)24-25-26-27)21(28(18)22(20)30)23(31)34-13-16-6-8-17(9-7-16)29(32)33/h6-9,14,18,20H,10-13H2,1-5H3/t14-,18+,20+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 546.68 g/mol, XLogP of 3.05, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 56628369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).