(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C16H18N2O3 — CID 7911985

IUPAC(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C16H18N2O3/c1-20-14-5-2-4-12(9-14)8-13(10-17)16(19)18-11-15-6-3-7-21-15/h2,4-5,8-9,15H,3,6-7,11H2,1H3,(H,18,19)/b13-8+/t15-/m1/s1
InChIKeyKMUSGAGKJJLCFJ-XETPBLJFSA-N
MW286.33 g/mol
LogP1.90
Rot. Bonds5

About (E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 7911985) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID7911985
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C16H18N2O3/c1-20-14-5-2-4-12(9-14)8-13(10-17)16(19)18-11-15-6-3-7-21-15/h2,4-5,8-9,15H,3,6-7,11H2,1H3,(H,18,19)/b13-8+/t15-/m1/s1
InChIKeyKMUSGAGKJJLCFJ-XETPBLJFSA-N
XLogP1.90
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.90
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'}

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Related Compounds

(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674857
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40591991
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 42911393
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 42911392
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 7911985) is (E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is COc1cccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)c1.
What is the InChIKey of (E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is KMUSGAGKJJLCFJ-XETPBLJFSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-14-5-2-4-12(9-14)8-13(10-17)16(19)18-11-15-6-3-7-21-15/h2,4-5,8-9,15H,3,6-7,11H2,1H3,(H,18,19)/b13-8+/t15-/m1/s1.
What are the key properties of (E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 286.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 7911985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).