2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid

C11H15N3O3 — CID 108862214

IUPAC2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid
SMILESN#C/C(=C/NCC(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C11H15N3O3/c12-6-9(7-13-8-10(15)16)11(17)14-4-2-1-3-5-14/h7,13H,1-5,8H2,(H,15,16)/b9-7-
InChIKeyLGHKWSWGWXVTJB-CLFYSBASSA-N
MW237.26 g/mol
LogP0.08
Rot. Bonds4

About 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid

2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid (PubChem CID 108862214) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid
PubChem CID108862214
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid
SMILESN#C/C(=C/NCC(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C11H15N3O3/c12-6-9(7-13-8-10(15)16)11(17)14-4-2-1-3-5-14/h7,13H,1-5,8H2,(H,15,16)/b9-7-
InChIKeyLGHKWSWGWXVTJB-CLFYSBASSA-N
XLogP0.08
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.08
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

(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862197
(Z)-3-(5-hydroxypentylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862331
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862190
(Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862497
(Z)-3-(cyclopropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862405
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]propanoic acid
CID 108862216
(Z)-3-(3-ethoxypropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862187
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862467
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108841059
3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid
CID 108843555
(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862471
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid (CID 108862214) is 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid is N#C/C(=C/NCC(=O)O)C(=O)N1CCCCC1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid?
The InChIKey is LGHKWSWGWXVTJB-CLFYSBASSA-N. The full InChI is InChI=1S/C11H15N3O3/c12-6-9(7-13-8-10(15)16)11(17)14-4-2-1-3-5-14/h7,13H,1-5,8H2,(H,15,16)/b9-7-.
What are the key properties of 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid has a molecular weight of 237.26 g/mol, XLogP of 0.08, 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-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid is sourced from PubChem (CID 108862214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).