(4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H15N3O8S — CID 70614811

IUPAC(4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1=C(O)CS[C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C22H15N3O8S/c26-15-10-34-21-17(23-18(27)13-3-1-2-4-14(13)19(23)28)20(29)24(21)16(15)22(30)33-9-11-5-7-12(8-6-11)25(31)32/h1-8,17,21,26H,9-10H2/t17?,21-/m0/s1
InChIKeyXPVOGXOWTJMBLJ-LFABVHOISA-N
MW481.44 g/mol
LogP1.99
Rot. Bonds5

About (4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70614811) has the molecular formula C22H15N3O8S and a molecular weight of 481.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70614811
Molecular FormulaC22H15N3O8S
Molecular Weight481.44 g/mol
Exact Mass481.06
IUPAC Name(4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1=C(O)CS[C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C22H15N3O8S/c26-15-10-34-21-17(23-18(27)13-3-1-2-4-14(13)19(23)28)20(29)24(21)16(15)22(30)33-9-11-5-7-12(8-6-11)25(31)32/h1-8,17,21,26H,9-10H2/t17?,21-/m0/s1
InChIKeyXPVOGXOWTJMBLJ-LFABVHOISA-N
XLogP1.99
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (6S,7R)-3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70451446
(4-nitrophenyl)methyl (6S)-3-hydroxy-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70511903
methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70503727
(4-nitrophenyl)methyl (6R)-7-(butanoylamino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414291
(4-nitrophenyl)methyl (6R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88824018
bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 22789276
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
(4-nitrophenyl)methyl (6R)-7-amino-3-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70559261
(4-nitrophenyl)methyl (6R,7S)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15574661
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
(4-nitrophenyl)methyl (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488
(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13038744

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70614811) is (4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)C1=C(O)CS[C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N12.
What is the InChIKey of (4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is XPVOGXOWTJMBLJ-LFABVHOISA-N. The full InChI is InChI=1S/C22H15N3O8S/c26-15-10-34-21-17(23-18(27)13-3-1-2-4-14(13)19(23)28)20(29)24(21)16(15)22(30)33-9-11-5-7-12(8-6-11)25(31)32/h1-8,17,21,26H,9-10H2/t17?,21-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 481.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70614811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).