[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C21H26N2O5 — CID 7270130

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1OCC#N
InChIInChI=1S/C21H26N2O5/c1-15-10-16(2)13-23(12-15)20(24)14-28-21(25)7-5-17-4-6-18(27-9-8-22)19(11-17)26-3/h4-7,11,15-16H,9-10,12-14H2,1-3H3/b7-5+/t15-,16-/m0/s1
InChIKeyOOPWJADMZXAECC-MCXNIAKKSA-N
MW386.45 g/mol
LogP2.66
Rot. Bonds7

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 7270130) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID7270130
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1OCC#N
InChIInChI=1S/C21H26N2O5/c1-15-10-16(2)13-23(12-15)20(24)14-28-21(25)7-5-17-4-6-18(27-9-8-22)19(11-17)26-3/h4-7,11,15-16H,9-10,12-14H2,1-3H3/b7-5+/t15-,16-/m0/s1
InChIKeyOOPWJADMZXAECC-MCXNIAKKSA-N
XLogP2.66
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3968128
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3995694
[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7270136
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27029149
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4516655

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 7270130) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1OCC#N.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is OOPWJADMZXAECC-MCXNIAKKSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-15-10-16(2)13-23(12-15)20(24)14-28-21(25)7-5-17-4-6-18(27-9-8-22)19(11-17)26-3/h4-7,11,15-16H,9-10,12-14H2,1-3H3/b7-5+/t15-,16-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 386.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7270130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).