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

C20H20N2O8S — CID 22827786

IUPAC(4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)O[C@@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC(C)=O)C[C@H]12
InChIInChI=1S/C20H20N2O8S/c1-10(30-11(2)23)17-15-8-16(31-12(3)24)18(21(15)19(17)25)20(26)29-9-13-4-6-14(7-5-13)22(27)28/h4-7,10,15,17H,8-9H2,1-3H3/t10-,15+,17+/m0/s1
InChIKeyIOMDWAWREQFBCK-UDTVLSCZSA-N
MW448.45 g/mol
LogP2.31
Rot. Bonds7

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

(4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 22827786) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID22827786
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name(4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)O[C@@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC(C)=O)C[C@H]12
InChIInChI=1S/C20H20N2O8S/c1-10(30-11(2)23)17-15-8-16(31-12(3)24)18(21(15)19(17)25)20(26)29-9-13-4-6-14(7-5-13)22(27)28/h4-7,10,15,17H,8-9H2,1-3H3/t10-,15+,17+/m0/s1
InChIKeyIOMDWAWREQFBCK-UDTVLSCZSA-N
XLogP2.31
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (5R,6S)-3-(4-hydroxybut-2-en-2-ylsulfanyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154202155
(4-nitrophenyl)methyl (5S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88729057
(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 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 (5R,6R)-3-(4-azidobut-2-en-2-ylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154297397
(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 (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 (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12849729
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548365
(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
(4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154310008
(4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54323986

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (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) is (4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)O[C@@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC(C)=O)C[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is IOMDWAWREQFBCK-UDTVLSCZSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-10(30-11(2)23)17-15-8-16(31-12(3)24)18(21(15)19(17)25)20(26)29-9-13-4-6-14(7-5-13)22(27)28/h4-7,10,15,17H,8-9H2,1-3H3/t10-,15+,17+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 22827786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).