methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate

C11H12N2O3 — CID 43423203

IUPACmethyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C/c1cccnc1
InChIInChI=1S/C11H12N2O3/c1-16-11(15)8-13-10(14)5-4-9-3-2-6-12-7-9/h2-7H,8H2,1H3,(H,13,14)/b5-4+
InChIKeyWARLECVLHDUSJE-SNAWJCMRSA-N
MW220.23 g/mol
LogP0.38
Rot. Bonds4

About methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate

methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate (PubChem CID 43423203) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
PubChem CID43423203
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C/c1cccnc1
InChIInChI=1S/C11H12N2O3/c1-16-11(15)8-13-10(14)5-4-9-3-2-6-12-7-9/h2-7H,8H2,1H3,(H,13,14)/b5-4+
InChIKeyWARLECVLHDUSJE-SNAWJCMRSA-N
XLogP0.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate
CID 103879653
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 103843405
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
CID 173201309
(E)-N-[(2S)-2-phenoxypropyl]-3-pyridin-3-ylprop-2-enamide
CID 95378350
(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-pyridin-3-ylprop-2-enamide
CID 113343229
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate (CID 43423203) is methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate is COC(=O)CNC(=O)/C=C/c1cccnc1.
What is the InChIKey of methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate?
The InChIKey is WARLECVLHDUSJE-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-16-11(15)8-13-10(14)5-4-9-3-2-6-12-7-9/h2-7H,8H2,1H3,(H,13,14)/b5-4+.
What are the key properties of methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate?
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate has a molecular weight of 220.23 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 43423203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).