(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid

C13H14N2O4 — CID 124513568

IUPAC(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C13H14N2O4/c16-12(4-3-10-2-1-5-14-8-10)15-6-7-19-9-11(15)13(17)18/h1-5,8,11H,6-7,9H2,(H,17,18)/b4-3+/t11-/m0/s1
InChIKeyVQLMIIUEUFUXDH-UFFNRZRYSA-N
MW262.26 g/mol
LogP0.41
Rot. Bonds3

About (3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid

(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid (PubChem CID 124513568) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid
PubChem CID124513568
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C13H14N2O4/c16-12(4-3-10-2-1-5-14-8-10)15-6-7-19-9-11(15)13(17)18/h1-5,8,11H,6-7,9H2,(H,17,18)/b4-3+/t11-/m0/s1
InChIKeyVQLMIIUEUFUXDH-UFFNRZRYSA-N
XLogP0.41
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.41
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 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate
CID 115670093
(E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 95380663
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
4-[3-(3-cyclopentyloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126792204
(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513672
4-[3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073562
(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407884
(3R)-4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513575
2-methyl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 106741747
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid (CID 124513568) is (3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1C(=O)/C=C/c1cccnc1.
What is the InChIKey of (3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid?
The InChIKey is VQLMIIUEUFUXDH-UFFNRZRYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-12(4-3-10-2-1-5-14-8-10)15-6-7-19-9-11(15)13(17)18/h1-5,8,11H,6-7,9H2,(H,17,18)/b4-3+/t11-/m0/s1.
What are the key properties of (3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid?
(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 124513568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).