1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid

C14H21N3O3 — CID 108834334

IUPAC1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
SMILESCCC(C)NC(=O)/C(C#N)=C\N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3/c1-3-10(2)16-13(18)12(8-15)9-17-6-4-11(5-7-17)14(19)20/h9-11H,3-7H2,1-2H3,(H,16,18)(H,19,20)/b12-9-
InChIKeyIZRYJPPCCJFYTL-XFXZXTDPSA-N
MW279.34 g/mol
LogP1.11
Rot. Bonds5

About 1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid

1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid (PubChem CID 108834334) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
PubChem CID108834334
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
SMILESCCC(C)NC(=O)/C(C#N)=C\N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3/c1-3-10(2)16-13(18)12(8-15)9-17-6-4-11(5-7-17)14(19)20/h9-11H,3-7H2,1-2H3,(H,16,18)(H,19,20)/b12-9-
InChIKeyIZRYJPPCCJFYTL-XFXZXTDPSA-N
XLogP1.11
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.11
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'}

Analyze 1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108833594
1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108837678
2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid
CID 108844709
(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108834560
(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
CID 108834578
2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845565
(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
1-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperidine-4-carboxamide
CID 108820431
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
(Z)-N-butan-2-yl-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide
CID 108834351
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 98429495
(Z)-N-butan-2-yl-3-(tert-butylamino)-2-cyanoprop-2-enamide
CID 108834349

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid (CID 108834334) is 1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid is CCC(C)NC(=O)/C(C#N)=C\N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The InChIKey is IZRYJPPCCJFYTL-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-10(2)16-13(18)12(8-15)9-17-6-4-11(5-7-17)14(19)20/h9-11H,3-7H2,1-2H3,(H,16,18)(H,19,20)/b12-9-.
What are the key properties of 1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108834334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).