[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C19H22N2O5 — CID 7787976

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-19(12-20,14-6-7-14)21-17(22)11-26-18(23)9-5-13-4-8-15(24-2)10-16(13)25-3/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,21,22)/b9-5+/t19-/m0/s1
InChIKeyNTRGBBISISGGKF-SQUITACLSA-N
MW358.39 g/mol
LogP2.07
Rot. Bonds8

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7787976) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID7787976
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-19(12-20,14-6-7-14)21-17(22)11-26-18(23)9-5-13-4-8-15(24-2)10-16(13)25-3/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,21,22)/b9-5+/t19-/m0/s1
InChIKeyNTRGBBISISGGKF-SQUITACLSA-N
XLogP2.07
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881454
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4541806
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949484
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787917
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705135
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787992
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286804
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 3591659
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013431
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603030
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4304363
[2-(2-carbamoylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7788044

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 7787976) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c(OC)c1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is NTRGBBISISGGKF-SQUITACLSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-19(12-20,14-6-7-14)21-17(22)11-26-18(23)9-5-13-4-8-15(24-2)10-16(13)25-3/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,21,22)/b9-5+/t19-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7787976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).