tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate

C28H37N5O10S — CID 172986868

IUPACtert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate
SMILESCC(C)(C)OC(=O)/C(C#N)=N/O.CC(C)(C)OC(=O)CC#N.Cc1ccc(S(=O)(=O)O/N=C(\C#N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H16N2O5S.C7H10N2O3.C7H11NO2/c1-10-5-7-11(8-6-10)22(18,19)21-16-12(9-15)13(17)20-14(2,3)4;1-7(2,3)12-6(10)5(4-8)9-11;1-7(2,3)10-6(9)4-5-8/h5-8H,1-4H3;11H,1-3H3;4H2,1-3H3/b16-12+;9-5+;
InChIKeyHJKYCLMXYOSWJB-NVZYRSPMSA-N
MW635.70 g/mol
LogP3.85
Rot. Bonds6

About tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate

tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate (PubChem CID 172986868) has the molecular formula C28H37N5O10S and a molecular weight of 635.70 g/mol. Its IUPAC name is tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate.

Molecular Properties

Compound Nametert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate
PubChem CID172986868
Molecular FormulaC28H37N5O10S
Molecular Weight635.70 g/mol
Exact Mass635.23
IUPAC Nametert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate
SMILESCC(C)(C)OC(=O)/C(C#N)=N/O.CC(C)(C)OC(=O)CC#N.Cc1ccc(S(=O)(=O)O/N=C(\C#N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H16N2O5S.C7H10N2O3.C7H11NO2/c1-10-5-7-11(8-6-10)22(18,19)21-16-12(9-15)13(17)20-14(2,3)4;1-7(2,3)12-6(10)5(4-8)9-11;1-7(2,3)10-6(9)4-5-8/h5-8H,1-4H3;11H,1-3H3;4H2,1-3H3/b16-12+;9-5+;
InChIKeyHJKYCLMXYOSWJB-NVZYRSPMSA-N
XLogP3.85
TPSA238.59 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
CID 159199242
[[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate
CID 171145423
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate
CID 70678075
tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate
CID 166525082
tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate
CID 175321323
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate?
The IUPAC name of tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate (CID 172986868) is tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate.
What is the SMILES notation for tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate?
The canonical SMILES for tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate is CC(C)(C)OC(=O)/C(C#N)=N/O.CC(C)(C)OC(=O)CC#N.Cc1ccc(S(=O)(=O)O/N=C(\C#N)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate?
The InChIKey is HJKYCLMXYOSWJB-NVZYRSPMSA-N. The full InChI is InChI=1S/C14H16N2O5S.C7H10N2O3.C7H11NO2/c1-10-5-7-11(8-6-10)22(18,19)21-16-12(9-15)13(17)20-14(2,3)4;1-7(2,3)12-6(10)5(4-8)9-11;1-7(2,3)10-6(9)4-5-8/h5-8H,1-4H3;11H,1-3H3;4H2,1-3H3/b16-12+;9-5+;.
What are the key properties of tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate?
tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate has a molecular weight of 635.70 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyanoacetate;tert-butyl (2E)-2-cyano-2-hydroxyiminoacetate;tert-butyl (2E)-2-cyano-2-(4-methylphenyl)sulfonyloxyiminoacetate is sourced from PubChem (CID 172986868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).