(4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H17N3O9S2 — CID 88815861

IUPAC(4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OS(C)(=O)=O)CS[C@H]12
InChIInChI=1S/C17H17N3O9S2/c1-9(21)18-13-15(22)19-14(12(8-30-16(13)19)29-31(2,26)27)17(23)28-7-10-3-5-11(6-4-10)20(24)25/h3-6,13,16H,7-8H2,1-2H3,(H,18,21)/t13?,16-/m1/s1
InChIKeyWTLFNHOYDNKXES-FQNRMIAFSA-N
MW471.47 g/mol
LogP0.25
Rot. Bonds7

About (4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88815861) has the molecular formula C17H17N3O9S2 and a molecular weight of 471.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88815861
Molecular FormulaC17H17N3O9S2
Molecular Weight471.47 g/mol
Exact Mass471.04
IUPAC Name(4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OS(C)(=O)=O)CS[C@H]12
InChIInChI=1S/C17H17N3O9S2/c1-9(21)18-13-15(22)19-14(12(8-30-16(13)19)29-31(2,26)27)17(23)28-7-10-3-5-11(6-4-10)20(24)25/h3-6,13,16H,7-8H2,1-2H3,(H,18,21)/t13?,16-/m1/s1
InChIKeyWTLFNHOYDNKXES-FQNRMIAFSA-N
XLogP0.25
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (6R)-7-amino-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88729380
(4-nitrophenyl)methyl (6R)-7-[(2,6-dimethoxybenzoyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70627519
(4-nitrophenyl)methyl (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54438019
(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)-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)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70406969
benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70636782
(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 (6S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54079747
(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 88815581
(4-nitrophenyl)methyl (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54381340
(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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88815861) is (4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OS(C)(=O)=O)CS[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WTLFNHOYDNKXES-FQNRMIAFSA-N. The full InChI is InChI=1S/C17H17N3O9S2/c1-9(21)18-13-15(22)19-14(12(8-30-16(13)19)29-31(2,26)27)17(23)28-7-10-3-5-11(6-4-10)20(24)25/h3-6,13,16H,7-8H2,1-2H3,(H,18,21)/t13?,16-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88815861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).