tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H23N3O7S — CID 14193237

IUPACtert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1
InChIInChI=1S/C21H23N3O7S/c1-12(25)30-10-14-11-32-19-16(22-9-13-5-7-15(8-6-13)24(28)29)18(26)23(19)17(14)20(27)31-21(2,3)4/h5-9,16,19H,10-11H2,1-4H3/b22-9+/t16-,19-/m1/s1
InChIKeyWTBIYUPRVPTPHE-YRXBQWLZSA-N
MW461.50 g/mol
LogP2.46
Rot. Bonds6

About tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14193237) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14193237
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Nametert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1
InChIInChI=1S/C21H23N3O7S/c1-12(25)30-10-14-11-32-19-16(22-9-13-5-7-15(8-6-13)24(28)29)18(26)23(19)17(14)20(27)31-21(2,3)4/h5-9,16,19H,10-11H2,1-4H3/b22-9+/t16-,19-/m1/s1
InChIKeyWTBIYUPRVPTPHE-YRXBQWLZSA-N
XLogP2.46
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789591
[(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 22798310
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88754397
(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
tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70509131
tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14891908
tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15726869
tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18605642
tert-butyl 3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18955991
(4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70578525
2-[[(6R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633183
tert-butyl (7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88705981

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14193237) is tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1.
What is the InChIKey of tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WTBIYUPRVPTPHE-YRXBQWLZSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-12(25)30-10-14-11-32-19-16(22-9-13-5-7-15(8-6-13)24(28)29)18(26)23(19)17(14)20(27)31-21(2,3)4/h5-9,16,19H,10-11H2,1-4H3/b22-9+/t16-,19-/m1/s1.
What are the key properties of tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14193237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).