[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C18H23NO6 — CID 8953984

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)/C=C/c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C18H23NO6/c1-6-9-19-18(21)12(2)25-17(20)8-7-13-10-15(23-4)16(24-5)11-14(13)22-3/h6-8,10-12H,1,9H2,2-5H3,(H,19,21)/b8-7+/t12-/m1/s1
InChIKeyFQMPTEKNJMHZMO-ABZNLYFFSA-N
MW349.38 g/mol
LogP1.96
Rot. Bonds9

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 8953984) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID8953984
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)/C=C/c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C18H23NO6/c1-6-9-19-18(21)12(2)25-17(20)8-7-13-10-15(23-4)16(24-5)11-14(13)22-3/h6-8,10-12H,1,9H2,2-5H3,(H,19,21)/b8-7+/t12-/m1/s1
InChIKeyFQMPTEKNJMHZMO-ABZNLYFFSA-N
XLogP1.96
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8953986
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 42983781
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8949039
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 55448619
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8954171
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
CID 9385372
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955162
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 42970338
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616994
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8953936
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680858

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 8953984) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is C=CCNC(=O)[C@@H](C)OC(=O)/C=C/c1cc(OC)c(OC)cc1OC.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is FQMPTEKNJMHZMO-ABZNLYFFSA-N. The full InChI is InChI=1S/C18H23NO6/c1-6-9-19-18(21)12(2)25-17(20)8-7-13-10-15(23-4)16(24-5)11-14(13)22-3/h6-8,10-12H,1,9H2,2-5H3,(H,19,21)/b8-7+/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 349.38 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8953984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).