[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C18H23NO6 — CID 7966220

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC[C@H]2CCCO2)cc1OC
InChIInChI=1S/C18H23NO6/c1-22-15-7-5-13(10-16(15)23-2)6-8-18(21)25-12-17(20)19-11-14-4-3-9-24-14/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H,19,20)/b8-6+/t14-/m1/s1
InChIKeyHJAXAYOAFOEHRI-IZPAUZPXSA-N
MW349.38 g/mol
LogP1.56
Rot. Bonds8

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7966220) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID7966220
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC[C@H]2CCCO2)cc1OC
InChIInChI=1S/C18H23NO6/c1-22-15-7-5-13(10-16(15)23-2)6-8-18(21)25-12-17(20)19-11-14-4-3-9-24-14/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H,19,20)/b8-6+/t14-/m1/s1
InChIKeyHJAXAYOAFOEHRI-IZPAUZPXSA-N
XLogP1.56
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757701
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656415
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021390
3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 5231123
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850850
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943726
3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 113121874
2-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 113165315

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 7966220) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)NC[C@H]2CCCO2)cc1OC.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is HJAXAYOAFOEHRI-IZPAUZPXSA-N. The full InChI is InChI=1S/C18H23NO6/c1-22-15-7-5-13(10-16(15)23-2)6-8-18(21)25-12-17(20)19-11-14-4-3-9-24-14/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H,19,20)/b8-6+/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 349.38 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7966220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).