(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid

C14H18N2O3 — CID 80633925

IUPAC(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC1COCCN1c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C14H18N2O3/c1-2-12-10-19-8-7-16(12)13-5-3-11(9-15-13)4-6-14(17)18/h3-6,9,12H,2,7-8,10H2,1H3,(H,17,18)/b6-4+
InChIKeyLDGQRTUSLJBZJI-GQCTYLIASA-N
MW262.31 g/mol
LogP1.79
Rot. Bonds4

About (E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633925) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID80633925
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC1COCCN1c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C14H18N2O3/c1-2-12-10-19-8-7-16(12)13-5-3-11(9-15-13)4-6-14(17)18/h3-6,9,12H,2,7-8,10H2,1H3,(H,17,18)/b6-4+
InChIKeyLDGQRTUSLJBZJI-GQCTYLIASA-N
XLogP1.79
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid (CID 80633925) is (E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid is CCC1COCCN1c1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is LDGQRTUSLJBZJI-GQCTYLIASA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-12-10-19-8-7-16(12)13-5-3-11(9-15-13)4-6-14(17)18/h3-6,9,12H,2,7-8,10H2,1H3,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).