1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid

C14H20N4O3 — CID 108819822

IUPAC1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/N1CCC(C(=O)O)CC1)C(=O)N1CCNCC1
InChIInChI=1S/C14H20N4O3/c15-9-12(13(19)18-7-3-16-4-8-18)10-17-5-1-11(2-6-17)14(20)21/h10-11,16H,1-8H2,(H,20,21)/b12-10-
InChIKeyGIXGABITJUEZBP-BENRWUELSA-N
MW292.34 g/mol
LogP-0.38
Rot. Bonds3

About 1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid

1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid (PubChem CID 108819822) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid
PubChem CID108819822
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/N1CCC(C(=O)O)CC1)C(=O)N1CCNCC1
InChIInChI=1S/C14H20N4O3/c15-9-12(13(19)18-7-3-16-4-8-18)10-17-5-1-11(2-6-17)14(20)21/h10-11,16H,1-8H2,(H,20,21)/b12-10-
InChIKeyGIXGABITJUEZBP-BENRWUELSA-N
XLogP-0.38
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353
1-[(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832332
1-[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108862046
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820078
1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108837678
1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride
CID 108832351
(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820067
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-piperidin-1-ylprop-2-enenitrile
CID 108861890
ethyl 1-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108830995
1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108834334
(Z)-3-(cyclohexylamino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819820
1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832116

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid (CID 108819822) is 1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid is N#C/C(=C/N1CCC(C(=O)O)CC1)C(=O)N1CCNCC1.
What is the InChIKey of 1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid?
The InChIKey is GIXGABITJUEZBP-BENRWUELSA-N. The full InChI is InChI=1S/C14H20N4O3/c15-9-12(13(19)18-7-3-16-4-8-18)10-17-5-1-11(2-6-17)14(20)21/h10-11,16H,1-8H2,(H,20,21)/b12-10-.
What are the key properties of 1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid?
1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108819822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).