[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

C21H27NO6 — CID 8675061

IUPAC[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C21H27NO6/c1-3-16-6-4-5-9-22(16)19(23)14-28-20(24)8-7-15-12-17(25-2)21-18(13-15)26-10-11-27-21/h7-8,12-13,16H,3-6,9-11,14H2,1-2H3/b8-7+/t16-/m0/s1
InChIKeyWTAKGEIJTHNHKG-WAVCKPEOSA-N
MW389.45 g/mol
LogP2.81
Rot. Bonds6

About [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 8675061) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
PubChem CID8675061
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C21H27NO6/c1-3-16-6-4-5-9-22(16)19(23)14-28-20(24)8-7-15-12-17(25-2)21-18(13-15)26-10-11-27-21/h7-8,12-13,16H,3-6,9-11,14H2,1-2H3/b8-7+/t16-/m0/s1
InChIKeyWTAKGEIJTHNHKG-WAVCKPEOSA-N
XLogP2.81
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.81
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-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675201
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664788
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675327
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656097
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675067
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675073
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675100
1-(3-aminopyrrolidin-1-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 126794297
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 42978106
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
2-(4-ethoxyphenoxy)ethyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675251
(E)-N-cyclooctyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 30453199

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (CID 8675061) is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.
What is the SMILES notation for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The canonical SMILES for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is CC[C@H]1CCCCN1C(=O)COC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The InChIKey is WTAKGEIJTHNHKG-WAVCKPEOSA-N. The full InChI is InChI=1S/C21H27NO6/c1-3-16-6-4-5-9-22(16)19(23)14-28-20(24)8-7-15-12-17(25-2)21-18(13-15)26-10-11-27-21/h7-8,12-13,16H,3-6,9-11,14H2,1-2H3/b8-7+/t16-/m0/s1.
What are the key properties of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 389.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 8675061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).