(4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C23H23N3O8S — CID 70615075

IUPAC(4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCOc1ccc(N(C(C)=O)C2C(=O)N3CC(O)(C(=O)OCc4ccc([N+](=O)[O-])cc4)CS[C@H]23)cc1
InChIInChI=1S/C23H23N3O8S/c1-14(27)25(16-7-9-18(33-2)10-8-16)19-20(28)24-12-23(30,13-35-21(19)24)22(29)34-11-15-3-5-17(6-4-15)26(31)32/h3-10,19,21,30H,11-13H2,1-2H3/t19?,21-,23?/m1/s1
InChIKeyTWPVRGSIRGXBCZ-YUVVGHDESA-N
MW501.52 g/mol
LogP1.71
Rot. Bonds7

About (4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70615075) has the molecular formula C23H23N3O8S and a molecular weight of 501.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID70615075
Molecular FormulaC23H23N3O8S
Molecular Weight501.52 g/mol
Exact Mass501.12
IUPAC Name(4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCOc1ccc(N(C(C)=O)C2C(=O)N3CC(O)(C(=O)OCc4ccc([N+](=O)[O-])cc4)CS[C@H]23)cc1
InChIInChI=1S/C23H23N3O8S/c1-14(27)25(16-7-9-18(33-2)10-8-16)19-20(28)24-12-23(30,13-35-21(19)24)22(29)34-11-15-3-5-17(6-4-15)26(31)32/h3-10,19,21,30H,11-13H2,1-2H3/t19?,21-,23?/m1/s1
InChIKeyTWPVRGSIRGXBCZ-YUVVGHDESA-N
XLogP1.71
TPSA139.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 51.71
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'}

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Related Compounds

(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632389
(4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88737418
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70568123
(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70359388
(4-nitrophenyl)methyl (6R)-7-(N-acetylanilino)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate;3-phenyloxiran-2-one
CID 88818264
(4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-7-[acetyl(thiophen-2-yl)amino]-4-(formyloxymethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173431786
(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 21314184
(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88646116
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
N-cyclopentyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 22010607
benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67833347
(4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 88605469

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70615075) is (4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COc1ccc(N(C(C)=O)C2C(=O)N3CC(O)(C(=O)OCc4ccc([N+](=O)[O-])cc4)CS[C@H]23)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is TWPVRGSIRGXBCZ-YUVVGHDESA-N. The full InChI is InChI=1S/C23H23N3O8S/c1-14(27)25(16-7-9-18(33-2)10-8-16)19-20(28)24-12-23(30,13-35-21(19)24)22(29)34-11-15-3-5-17(6-4-15)26(31)32/h3-10,19,21,30H,11-13H2,1-2H3/t19?,21-,23?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
(4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 501.52 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70615075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).