3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid

C11H15N3O4 — CID 108843555

IUPAC3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid
SMILESN#C/C(=C/NCCC(=O)O)C(=O)N1CCOCC1
InChIInChI=1S/C11H15N3O4/c12-7-9(8-13-2-1-10(15)16)11(17)14-3-5-18-6-4-14/h8,13H,1-6H2,(H,15,16)/b9-8-
InChIKeyDYBQNYOPVWGQSI-HJWRWDBZSA-N
MW253.26 g/mol
LogP-0.68
Rot. Bonds5

About 3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid

3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid (PubChem CID 108843555) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid
PubChem CID108843555
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid
SMILESN#C/C(=C/NCCC(=O)O)C(=O)N1CCOCC1
InChIInChI=1S/C11H15N3O4/c12-7-9(8-13-2-1-10(15)16)11(17)14-3-5-18-6-4-14/h8,13H,1-6H2,(H,15,16)/b9-8-
InChIKeyDYBQNYOPVWGQSI-HJWRWDBZSA-N
XLogP-0.68
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(morpholine-4-carbonyl)-3-(2-morpholin-4-ylethylamino)prop-2-enenitrile
CID 108843675
(Z)-2-(morpholine-4-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
CID 108843747
(Z)-2-(morpholine-4-carbonyl)-3-(2-piperazin-1-ylethylamino)prop-2-enenitrile
CID 108843678
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108841059
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108831824
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid
CID 108862214
(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843603
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108861526
(Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843746
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843685
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
(Z)-3-(5-hydroxypentylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862331

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid (CID 108843555) is 3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid is N#C/C(=C/NCCC(=O)O)C(=O)N1CCOCC1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid?
The InChIKey is DYBQNYOPVWGQSI-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H15N3O4/c12-7-9(8-13-2-1-10(15)16)11(17)14-3-5-18-6-4-14/h8,13H,1-6H2,(H,15,16)/b9-8-.
What are the key properties of 3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid has a molecular weight of 253.26 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid is sourced from PubChem (CID 108843555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).