tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C21H25ClN2O7S — CID 88723183

IUPACtert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(=O)ON(C(=O)C(Cl)c1ccccc1)C1C(=O)N2CC(O)(C(=O)OC(C)(C)C)CS[C@H]12
InChIInChI=1S/C21H25ClN2O7S/c1-12(25)31-24(16(26)14(22)13-8-6-5-7-9-13)15-17(27)23-10-21(29,11-32-18(15)23)19(28)30-20(2,3)4/h5-9,14-15,18,29H,10-11H2,1-4H3/t14?,15?,18-,21?/m1/s1
InChIKeyRGXSLUKPFBMYCA-PARSUAIFSA-N
MW484.96 g/mol
LogP1.63
Rot. Bonds4

About tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88723183) has the molecular formula C21H25ClN2O7S and a molecular weight of 484.96 g/mol. Its IUPAC name is tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID88723183
Molecular FormulaC21H25ClN2O7S
Molecular Weight484.96 g/mol
Exact Mass484.11
IUPAC Nametert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(=O)ON(C(=O)C(Cl)c1ccccc1)C1C(=O)N2CC(O)(C(=O)OC(C)(C)C)CS[C@H]12
InChIInChI=1S/C21H25ClN2O7S/c1-12(25)31-24(16(26)14(22)13-8-6-5-7-9-13)15-17(27)23-10-21(29,11-32-18(15)23)19(28)30-20(2,3)4/h5-9,14-15,18,29H,10-11H2,1-4H3/t14?,15?,18-,21?/m1/s1
InChIKeyRGXSLUKPFBMYCA-PARSUAIFSA-N
XLogP1.63
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67833347
benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70524239
benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70350920
benzhydryl (6R)-3-carbonochloridoyl-7-(4-chloro-N-ethanethioylanilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88819023
ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
CID 101489171
2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70360865
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617444
benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70396610
tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101156618
(6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635162
(6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635825
(6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88715964

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88723183) is tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)ON(C(=O)C(Cl)c1ccccc1)C1C(=O)N2CC(O)(C(=O)OC(C)(C)C)CS[C@H]12.
What is the InChIKey of tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is RGXSLUKPFBMYCA-PARSUAIFSA-N. The full InChI is InChI=1S/C21H25ClN2O7S/c1-12(25)31-24(16(26)14(22)13-8-6-5-7-9-13)15-17(27)23-10-21(29,11-32-18(15)23)19(28)30-20(2,3)4/h5-9,14-15,18,29H,10-11H2,1-4H3/t14?,15?,18-,21?/m1/s1.
What are the key properties of tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 484.96 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88723183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).