ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate

C17H25N3O3 — CID 108835555

IUPACethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NC2CCCC2)C1
InChIInChI=1S/C17H25N3O3/c1-2-23-17(22)13-6-5-9-20(11-13)12-14(10-18)16(21)19-15-7-3-4-8-15/h12-13,15H,2-9,11H2,1H3,(H,19,21)/b14-12-
InChIKeyQRASBZKSBPYJGM-OWBHPGMISA-N
MW319.41 g/mol
LogP1.73
Rot. Bonds5

About ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate

ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate (PubChem CID 108835555) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
PubChem CID108835555
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nameethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NC2CCCC2)C1
InChIInChI=1S/C17H25N3O3/c1-2-23-17(22)13-6-5-9-20(11-13)12-14(10-18)16(21)19-15-7-3-4-8-15/h12-13,15H,2-9,11H2,1H3,(H,19,21)/b14-12-
InChIKeyQRASBZKSBPYJGM-OWBHPGMISA-N
XLogP1.73
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
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'}

Analyze ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108837793
2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid
CID 108844079
2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845571
ethyl 1-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108851166
ethyl 1-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108856378
ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108841883
ethyl 1-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108850047
ethyl 1-[(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108858243
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862640
ethyl 1-[2-(cyclooctylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 78787403
ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831005

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate (CID 108835555) is ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NC2CCCC2)C1.
What is the InChIKey of ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate?
The InChIKey is QRASBZKSBPYJGM-OWBHPGMISA-N. The full InChI is InChI=1S/C17H25N3O3/c1-2-23-17(22)13-6-5-9-20(11-13)12-14(10-18)16(21)19-15-7-3-4-8-15/h12-13,15H,2-9,11H2,1H3,(H,19,21)/b14-12-.
What are the key properties of ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate?
ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 108835555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).