2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid

C13H19N3O3 — CID 108844709

IUPAC2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid
SMILESCC1CCN(/C=C(/C#N)C(=O)NC(C)C(=O)O)CC1
InChIInChI=1S/C13H19N3O3/c1-9-3-5-16(6-4-9)8-11(7-14)12(17)15-10(2)13(18)19/h8-10H,3-6H2,1-2H3,(H,15,17)(H,18,19)/b11-8-
InChIKeyZOLNIWHJODVBLH-FLIBITNWSA-N
MW265.31 g/mol
LogP0.72
Rot. Bonds4

About 2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid

2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 108844709) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID108844709
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid
SMILESCC1CCN(/C=C(/C#N)C(=O)NC(C)C(=O)O)CC1
InChIInChI=1S/C13H19N3O3/c1-9-3-5-16(6-4-9)8-11(7-14)12(17)15-10(2)13(18)19/h8-10H,3-6H2,1-2H3,(H,15,17)(H,18,19)/b11-8-
InChIKeyZOLNIWHJODVBLH-FLIBITNWSA-N
XLogP0.72
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108834334
2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845565
2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid
CID 108844975
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862927
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108858500
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108857754
(2S)-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 942904
1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108837678
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108840661
(Z)-3-(4-formylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831943
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108830249
(Z)-2-cyano-N-(1-phenylethyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108840162

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid (CID 108844709) is 2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid is CC1CCN(/C=C(/C#N)C(=O)NC(C)C(=O)O)CC1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is ZOLNIWHJODVBLH-FLIBITNWSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-3-5-16(6-4-9)8-11(7-14)12(17)15-10(2)13(18)19/h8-10H,3-6H2,1-2H3,(H,15,17)(H,18,19)/b11-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).