(4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H22N2O7S — CID 70525411

IUPAC(4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H](CCOC(C)=O)C2C1
InChIInChI=1S/C20H22N2O7S/c1-3-30-17-10-16-15(8-9-28-12(2)23)19(24)21(16)18(17)20(25)29-11-13-4-6-14(7-5-13)22(26)27/h4-7,15-16H,3,8-11H2,1-2H3/t15-,16?/m1/s1
InChIKeyMVROMEWHHQAOCT-AAFJCEBUSA-N
MW434.47 g/mol
LogP2.79
Rot. Bonds9

About (4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70525411) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70525411
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name(4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H](CCOC(C)=O)C2C1
InChIInChI=1S/C20H22N2O7S/c1-3-30-17-10-16-15(8-9-28-12(2)23)19(24)21(16)18(17)20(25)29-11-13-4-6-14(7-5-13)22(26)27/h4-7,15-16H,3,8-11H2,1-2H3/t15-,16?/m1/s1
InChIKeyMVROMEWHHQAOCT-AAFJCEBUSA-N
XLogP2.79
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57088710
(4-nitrophenyl)methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20545064
(4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 173429165
(4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70550064
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
(4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827786
(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151223486
(4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[methoxycarbonyl(methyl)amino]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14581256
(4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154286474
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525034

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70525411) is (4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H](CCOC(C)=O)C2C1.
What is the InChIKey of (4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is MVROMEWHHQAOCT-AAFJCEBUSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-3-30-17-10-16-15(8-9-28-12(2)23)19(24)21(16)18(17)20(25)29-11-13-4-6-14(7-5-13)22(26)27/h4-7,15-16H,3,8-11H2,1-2H3/t15-,16?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70525411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).