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

C14H21N3O3 — CID 108837678

IUPAC1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)NC(=O)/C(C#N)=C\N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)16-12(18)11(8-15)9-17-6-4-10(5-7-17)13(19)20/h9-10H,4-7H2,1-3H3,(H,16,18)(H,19,20)/b11-9-
InChIKeyDEUGFCPJNPYCNX-LUAWRHEFSA-N
MW279.34 g/mol
LogP1.11
Rot. Bonds3

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

1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid (PubChem CID 108837678) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
PubChem CID108837678
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)NC(=O)/C(C#N)=C\N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)16-12(18)11(8-15)9-17-6-4-10(5-7-17)13(19)20/h9-10H,4-7H2,1-3H3,(H,16,18)(H,19,20)/b11-9-
InChIKeyDEUGFCPJNPYCNX-LUAWRHEFSA-N
XLogP1.11
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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'}

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Launch Full Analysis

Related Compounds

1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108834334
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108833594
ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108837793
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid
CID 108819822
(E)-N-tert-butyl-2-cyano-3-cyclopropylprop-2-enamide
CID 176757814
1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108825787
1-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperidine-4-carboxamide
CID 108820431
2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid
CID 108844709
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 98429495
(Z)-N-tert-butyl-2-cyano-3-(methylamino)prop-2-enamide
CID 108837831
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid (CID 108837678) is 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid is CC(C)(C)NC(=O)/C(C#N)=C\N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
The InChIKey is DEUGFCPJNPYCNX-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)16-12(18)11(8-15)9-17-6-4-10(5-7-17)13(19)20/h9-10H,4-7H2,1-3H3,(H,16,18)(H,19,20)/b11-9-.
What are the key properties of 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid?
1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108837678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).