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

C17H28N4O3 — CID 108833913

IUPACtert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCCCNC(=O)/C(C#N)=C\N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N4O3/c1-5-6-7-19-15(22)14(12-18)13-20-8-10-21(11-9-20)16(23)24-17(2,3)4/h13H,5-11H2,1-4H3,(H,19,22)/b14-13-
InChIKeyDGUYRHGZMREIIQ-YPKPFQOOSA-N
MW336.44 g/mol
LogP1.86
Rot. Bonds5

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

tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108833913) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108833913
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nametert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCCCNC(=O)/C(C#N)=C\N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N4O3/c1-5-6-7-19-15(22)14(12-18)13-20-8-10-21(11-9-20)16(23)24-17(2,3)4/h13H,5-11H2,1-4H3,(H,19,22)/b14-13-
InChIKeyDGUYRHGZMREIIQ-YPKPFQOOSA-N
XLogP1.86
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108854723
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108837252
tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108835765
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108833594
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 98429495
(Z)-N-(3-butoxypropyl)-2-cyano-3-piperazin-1-ylprop-2-enamide
CID 108836899
(Z)-N-(3-butoxypropyl)-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108836963
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108837249
(Z)-N-butyl-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide
CID 108833590
tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121
2-cyano-3-morpholin-4-yl-N-propylprop-2-enamide
CID 71946765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108833913) is tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is CCCCNC(=O)/C(C#N)=C\N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is DGUYRHGZMREIIQ-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-5-6-7-19-15(22)14(12-18)13-20-8-10-21(11-9-20)16(23)24-17(2,3)4/h13H,5-11H2,1-4H3,(H,19,22)/b14-13-.
What are the key properties of tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 1.86, 5 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-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108833913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).