methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate

C15H22N4O4 — CID 108839490

IUPACmethyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(/C=C(/C#N)C(=O)NCC2CCCO2)CC1
InChIInChI=1S/C15H22N4O4/c1-22-15(21)19-6-4-18(5-7-19)11-12(9-16)14(20)17-10-13-3-2-8-23-13/h11,13H,2-8,10H2,1H3,(H,17,20)/b12-11-
InChIKeyRGDYVZAFTLNNJR-QXMHVHEDSA-N
MW322.37 g/mol
LogP0.07
Rot. Bonds4

About methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate

methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate (PubChem CID 108839490) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate
PubChem CID108839490
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Namemethyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(/C=C(/C#N)C(=O)NCC2CCCO2)CC1
InChIInChI=1S/C15H22N4O4/c1-22-15(21)19-6-4-18(5-7-19)11-12(9-16)14(20)17-10-13-3-2-8-23-13/h11,13H,2-8,10H2,1H3,(H,17,20)/b12-11-
InChIKeyRGDYVZAFTLNNJR-QXMHVHEDSA-N
XLogP0.07
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108820514
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839317
(Z)-2-cyano-3-(cyclopentylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839179
(Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839392
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pentylamino)prop-2-enamide
CID 108839283
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432
methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108841342
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108839451
ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate
CID 108839492
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate (CID 108839490) is methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate is COC(=O)N1CCN(/C=C(/C#N)C(=O)NCC2CCCO2)CC1.
What is the InChIKey of methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate?
The InChIKey is RGDYVZAFTLNNJR-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-22-15(21)19-6-4-18(5-7-19)11-12(9-16)14(20)17-10-13-3-2-8-23-13/h11,13H,2-8,10H2,1H3,(H,17,20)/b12-11-.
What are the key properties of methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate?
methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate has a molecular weight of 322.37 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108839490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).