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

C18H28N4O3 — CID 108835765

IUPACtert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C=C(/C#N)C(=O)NC2CCCC2)CC1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)22-10-8-21(9-11-22)13-14(12-19)16(23)20-15-6-4-5-7-15/h13,15H,4-11H2,1-3H3,(H,20,23)/b14-13-
InChIKeyDTWSNBZMGQRFTO-YPKPFQOOSA-N
MW348.45 g/mol
LogP2.01
Rot. Bonds3

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

tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108835765) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108835765
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C=C(/C#N)C(=O)NC2CCCC2)CC1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)22-10-8-21(9-11-22)13-14(12-19)16(23)20-15-6-4-5-7-15/h13,15H,4-11H2,1-3H3,(H,20,23)/b14-13-
InChIKeyDTWSNBZMGQRFTO-YPKPFQOOSA-N
XLogP2.01
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.01
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'}

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Related Compounds

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CID 108854723
tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108833913
tert-butyl 4-[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108838749
tert-butyl 4-(azetidine-1-carbonylamino)piperidine-1-carboxylate
CID 71940585
tert-butyl 4-[2-(cyclopentylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 172898653
tert-butyl 4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperazine-1-carboxylate
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tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108855096
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
tert-butyl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 53255659
methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108839490
methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108820514
tert-butyl 4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carboxylate;carbonic acid
CID 67802338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108835765) is tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C=C(/C#N)C(=O)NC2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is DTWSNBZMGQRFTO-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)22-10-8-21(9-11-22)13-14(12-19)16(23)20-15-6-4-5-7-15/h13,15H,4-11H2,1-3H3,(H,20,23)/b14-13-.
What are the key properties of tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108835765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).