[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate

C17H20N2O4 — CID 75534365

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCC(C)(C)NC(=O)COC(=O)/C(C#N)=C\c1ccc(O)cc1
InChIInChI=1S/C17H20N2O4/c1-4-17(2,3)19-15(21)11-23-16(22)13(10-18)9-12-5-7-14(20)8-6-12/h5-9,20H,4,11H2,1-3H3,(H,19,21)/b13-9-
InChIKeyHDFXLXXTJLXHSW-LCYFTJDESA-N
MW316.36 g/mol
LogP2.15
Rot. Bonds6

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 75534365) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID75534365
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCC(C)(C)NC(=O)COC(=O)/C(C#N)=C\c1ccc(O)cc1
InChIInChI=1S/C17H20N2O4/c1-4-17(2,3)19-15(21)11-23-16(22)13(10-18)9-12-5-7-14(20)8-6-12/h5-9,20H,4,11H2,1-3H3,(H,19,21)/b13-9-
InChIKeyHDFXLXXTJLXHSW-LCYFTJDESA-N
XLogP2.15
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577795
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990555
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581233
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3954091
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884843
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880488
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate (CID 75534365) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate is CCC(C)(C)NC(=O)COC(=O)/C(C#N)=C\c1ccc(O)cc1.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is HDFXLXXTJLXHSW-LCYFTJDESA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-17(2,3)19-15(21)11-23-16(22)13(10-18)9-12-5-7-14(20)8-6-12/h5-9,20H,4,11H2,1-3H3,(H,19,21)/b13-9-.
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 316.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] (Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 75534365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).