3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate

C20H29NO7S — CID 70678075

IUPAC3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate
SMILESCCOC(=O)C(CC/C(C)=N/OS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO7S/c1-7-26-18(22)17(19(23)27-20(4,5)6)13-10-15(3)21-28-29(24,25)16-11-8-14(2)9-12-16/h8-9,11-12,17H,7,10,13H2,1-6H3/b21-15+
InChIKeyILXHKPVJRWLKIZ-RCCKNPSSSA-N
MW427.52 g/mol
LogP3.38
Rot. Bonds9

About 3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate

3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate (PubChem CID 70678075) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate
PubChem CID70678075
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate
SMILESCCOC(=O)C(CC/C(C)=N/OS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO7S/c1-7-26-18(22)17(19(23)27-20(4,5)6)13-10-15(3)21-28-29(24,25)16-11-8-14(2)9-12-16/h8-9,11-12,17H,7,10,13H2,1-6H3/b21-15+
InChIKeyILXHKPVJRWLKIZ-RCCKNPSSSA-N
XLogP3.38
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347
diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate
CID 134929600
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
CID 154715000
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
CID 123446378
[(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate
CID 70676573
ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 88941686
tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate
CID 175240201

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate (CID 70678075) is 3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate is CCOC(=O)C(CC/C(C)=N/OS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate?
The InChIKey is ILXHKPVJRWLKIZ-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H29NO7S/c1-7-26-18(22)17(19(23)27-20(4,5)6)13-10-15(3)21-28-29(24,25)16-11-8-14(2)9-12-16/h8-9,11-12,17H,7,10,13H2,1-6H3/b21-15+.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate?
3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate has a molecular weight of 427.52 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate is sourced from PubChem (CID 70678075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).