ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate

C14H20ClN3O3 — CID 108854395

IUPACethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(/C#N)C(=O)NCCCl)CC1
InChIInChI=1S/C14H20ClN3O3/c1-2-21-14(20)11-3-7-18(8-4-11)10-12(9-16)13(19)17-6-5-15/h10-11H,2-8H2,1H3,(H,17,19)/b12-10-
InChIKeyAVSMTZWZVLTQAE-BENRWUELSA-N
MW313.79 g/mol
LogP1.02
Rot. Bonds6

About ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate

ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate (PubChem CID 108854395) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
PubChem CID108854395
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Nameethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C(/C#N)C(=O)NCCCl)CC1
InChIInChI=1S/C14H20ClN3O3/c1-2-21-14(20)11-3-7-18(8-4-11)10-12(9-16)13(19)17-6-5-15/h10-11H,2-8H2,1H3,(H,17,19)/b12-10-
InChIKeyAVSMTZWZVLTQAE-BENRWUELSA-N
XLogP1.02
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperidine-4-carboxamide
CID 108820431
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 98429495
(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108854478
ethyl 1-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108825411
ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 22695890
ethyl 1-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108830995
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108833594
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831020
2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid
CID 108844079
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108854723

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate (CID 108854395) is ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C=C(/C#N)C(=O)NCCCl)CC1.
What is the InChIKey of ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The InChIKey is AVSMTZWZVLTQAE-BENRWUELSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-2-21-14(20)11-3-7-18(8-4-11)10-12(9-16)13(19)17-6-5-15/h10-11H,2-8H2,1H3,(H,17,19)/b12-10-.
What are the key properties of ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate has a molecular weight of 313.79 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 108854395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).