(4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate

C23H34N2O6Si — CID 10790235

IUPAC(4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC[C@H]1C(=O)N2[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H34N2O6Si/c1-7-17-18-12-13-19(31-32(5,6)23(2,3)4)20(24(18)21(17)26)22(27)30-14-15-8-10-16(11-9-15)25(28)29/h8-11,17-20H,7,12-14H2,1-6H3/t17-,18-,19-,20+/m1/s1
InChIKeyMNMUQOSHQRCSPX-WTGUMLROSA-N
MW462.62 g/mol
LogP4.43
Rot. Bonds7

About (4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 10790235) has the molecular formula C23H34N2O6Si and a molecular weight of 462.62 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID10790235
Molecular FormulaC23H34N2O6Si
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name(4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC[C@H]1C(=O)N2[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H34N2O6Si/c1-7-17-18-12-13-19(31-32(5,6)23(2,3)4)20(24(18)21(17)26)22(27)30-14-15-8-10-16(11-9-15)25(28)29/h8-11,17-20H,7,12-14H2,1-6H3/t17-,18-,19-,20+/m1/s1
InChIKeyMNMUQOSHQRCSPX-WTGUMLROSA-N
XLogP4.43
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70533546
(4-nitrophenyl)methyl 6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525762
(4-nitrophenyl)methyl (5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-formyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18607660
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516
(4-nitrophenyl)methyl (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
CID 10552486
(4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate
CID 57102713
(4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70550064
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 154478975
(4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100954234
(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57295537
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139039887
(4-nitrophenyl)methyl (2R,3S,5R)-3-(4-chlorophenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100954233

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 10790235) is (4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate is CC[C@H]1C(=O)N2[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is MNMUQOSHQRCSPX-WTGUMLROSA-N. The full InChI is InChI=1S/C23H34N2O6Si/c1-7-17-18-12-13-19(31-32(5,6)23(2,3)4)20(24(18)21(17)26)22(27)30-14-15-8-10-16(11-9-15)25(28)29/h8-11,17-20H,7,12-14H2,1-6H3/t17-,18-,19-,20+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate?
(4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 462.62 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 10790235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).