tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

C15H23ClN4O3 — CID 108854723

IUPACtert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C=C(/C#N)C(=O)NCCCl)CC1
InChIInChI=1S/C15H23ClN4O3/c1-15(2,3)23-14(22)20-8-6-19(7-9-20)11-12(10-17)13(21)18-5-4-16/h11H,4-9H2,1-3H3,(H,18,21)/b12-11-
InChIKeyWSQOUDSRSWYKQE-QXMHVHEDSA-N
MW342.83 g/mol
LogP1.30
Rot. Bonds4

About tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108854723) has the molecular formula C15H23ClN4O3 and a molecular weight of 342.83 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108854723
Molecular FormulaC15H23ClN4O3
Molecular Weight342.83 g/mol
Exact Mass342.15
IUPAC Nametert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C=C(/C#N)C(=O)NCCCl)CC1
InChIInChI=1S/C15H23ClN4O3/c1-15(2,3)23-14(22)20-8-6-19(7-9-20)11-12(10-17)13(21)18-5-4-16/h11H,4-9H2,1-3H3,(H,18,21)/b12-11-
InChIKeyWSQOUDSRSWYKQE-QXMHVHEDSA-N
XLogP1.30
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 51.30
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'}

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108833913
(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108854478
tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108835765
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395
tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108838749
(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 108854654
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854399
tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108855096
methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108839490
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108854250
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
tert-butyl 4-(3-oxobutylcarbamoyl)piperazine-1-carboxylate
CID 108895304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108854723) is tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C=C(/C#N)C(=O)NCCCl)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is WSQOUDSRSWYKQE-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H23ClN4O3/c1-15(2,3)23-14(22)20-8-6-19(7-9-20)11-12(10-17)13(21)18-5-4-16/h11H,4-9H2,1-3H3,(H,18,21)/b12-11-.
What are the key properties of tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 342.83 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108854723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).