(4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C31H38N2O7Si — CID 66652651

IUPAC(4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)OCC[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3ccc(C(C)=O)cc3)[C@H](C)[C@H]12
InChIInChI=1S/C31H38N2O7Si/c1-6-41(7-2,8-3)40-18-17-26-28-20(4)27(24-13-11-23(12-14-24)21(5)34)29(32(28)30(26)35)31(36)39-19-22-9-15-25(16-10-22)33(37)38/h9-16,20,26,28H,6-8,17-19H2,1-5H3/t20-,26-,28+/m0/s1
InChIKeyLVFIMTVJMIMKPV-IYKJZBSOSA-N
MW578.74 g/mol
LogP6.14
Rot. Bonds13

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

(4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 66652651) has the molecular formula C31H38N2O7Si and a molecular weight of 578.74 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID66652651
Molecular FormulaC31H38N2O7Si
Molecular Weight578.74 g/mol
Exact Mass578.24
IUPAC Name(4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)OCC[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3ccc(C(C)=O)cc3)[C@H](C)[C@H]12
InChIInChI=1S/C31H38N2O7Si/c1-6-41(7-2,8-3)40-18-17-26-28-20(4)27(24-13-11-23(12-14-24)21(5)34)29(32(28)30(26)35)31(36)39-19-22-9-15-25(16-10-22)33(37)38/h9-16,20,26,28H,6-8,17-19H2,1-5H3/t20-,26-,28+/m0/s1
InChIKeyLVFIMTVJMIMKPV-IYKJZBSOSA-N
XLogP6.14
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 66652651) is (4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[Si](CC)(CC)OCC[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3ccc(C(C)=O)cc3)[C@H](C)[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is LVFIMTVJMIMKPV-IYKJZBSOSA-N. The full InChI is InChI=1S/C31H38N2O7Si/c1-6-41(7-2,8-3)40-18-17-26-28-20(4)27(24-13-11-23(12-14-24)21(5)34)29(32(28)30(26)35)31(36)39-19-22-9-15-25(16-10-22)33(37)38/h9-16,20,26,28H,6-8,17-19H2,1-5H3/t20-,26-,28+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 578.74 g/mol, XLogP of 6.14, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4S,5R,6S)-3-(4-acetylphenyl)-4-methyl-7-oxo-6-(2-triethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 66652651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).