methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate

C14H16N2O4 — CID 115670093

IUPACmethyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C14H16N2O4/c1-19-14(18)12-10-20-8-7-16(12)13(17)5-4-11-3-2-6-15-9-11/h2-6,9,12H,7-8,10H2,1H3/b5-4+
InChIKeyDATZRQBFFSJZTM-SNAWJCMRSA-N
MW276.29 g/mol
LogP0.50
Rot. Bonds3

About methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate

methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate (PubChem CID 115670093) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate
PubChem CID115670093
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C14H16N2O4/c1-19-14(18)12-10-20-8-7-16(12)13(17)5-4-11-3-2-6-15-9-11/h2-6,9,12H,7-8,10H2,1H3/b5-4+
InChIKeyDATZRQBFFSJZTM-SNAWJCMRSA-N
XLogP0.50
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid
CID 124513568
(E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 95380663
methyl 4-(3-fluoropyridine-4-carbonyl)morpholine-3-carboxylate
CID 115670106
(E)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 81218755
methyl 4-(2-pyridin-4-ylsulfanylacetyl)morpholine-3-carboxylate
CID 115669932
(E)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 122162081
2-methyl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 106741747
methyl 4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]morpholine-3-carboxylate
CID 104774871
4-[3-(3-cyclopentyloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126792204
4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073541
(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407880
(2S,4R)-4-hydroxy-1-(3-pyridin-3-ylprop-2-enoyl)pyrrolidine-2-carboxylic acid
CID 78952447

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate?
The IUPAC name of methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate (CID 115670093) is methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate?
The canonical SMILES for methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)/C=C/c1cccnc1.
What is the InChIKey of methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate?
The InChIKey is DATZRQBFFSJZTM-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-14(18)12-10-20-8-7-16(12)13(17)5-4-11-3-2-6-15-9-11/h2-6,9,12H,7-8,10H2,1H3/b5-4+.
What are the key properties of methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate?
methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate is sourced from PubChem (CID 115670093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).