[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C21H26N2O3 — CID 11908865

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C21H26N2O3/c1-14-7-9-17(10-8-14)11-18(12-22)21(25)26-13-20(24)23-19-6-4-5-15(2)16(19)3/h7-11,15-16,19H,4-6,13H2,1-3H3,(H,23,24)/b18-11+/t15-,16-,19+/m0/s1
InChIKeyGGGGVUWAYHNXEV-IYKALBJUSA-N
MW354.45 g/mol
LogP3.39
Rot. Bonds5

About [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 11908865) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID11908865
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C21H26N2O3/c1-14-7-9-17(10-8-14)11-18(12-22)21(25)26-13-20(24)23-19-6-4-5-15(2)16(19)3/h7-11,15-16,19H,4-6,13H2,1-3H3,(H,23,24)/b18-11+/t15-,16-,19+/m0/s1
InChIKeyGGGGVUWAYHNXEV-IYKALBJUSA-N
XLogP3.39
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514721
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7582069
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 11918466
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 11935697
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581233
2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 71947282
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3954091
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 7415886
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581646
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 23988447

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 11908865) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1.
What is the InChIKey of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is GGGGVUWAYHNXEV-IYKALBJUSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-7-9-17(10-8-14)11-18(12-22)21(25)26-13-20(24)23-19-6-4-5-15(2)16(19)3/h7-11,15-16,19H,4-6,13H2,1-3H3,(H,23,24)/b18-11+/t15-,16-,19+/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 354.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 11908865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).