tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate

C16H24N2O2 — CID 5376275

IUPACtert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate
SMILESCC(C)(C)OC(=O)/C(C#N)=C1/CC2CCCCC2CN1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)13(9-17)14-8-11-6-4-5-7-12(11)10-18-14/h11-12,18H,4-8,10H2,1-3H3/b14-13-
InChIKeyAPFSMTCAOQXPPR-YPKPFQOOSA-N
MW276.38 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate

tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate (PubChem CID 5376275) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate
PubChem CID5376275
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate
SMILESCC(C)(C)OC(=O)/C(C#N)=C1/CC2CCCCC2CN1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)13(9-17)14-8-11-6-4-5-7-12(11)10-18-14/h11-12,18H,4-8,10H2,1-3H3/b14-13-
InChIKeyAPFSMTCAOQXPPR-YPKPFQOOSA-N
XLogP2.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate?
The IUPAC name of tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate (CID 5376275) is tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate.
What is the SMILES notation for tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate?
The canonical SMILES for tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate is CC(C)(C)OC(=O)/C(C#N)=C1/CC2CCCCC2CN1.
What is the InChIKey of tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate?
The InChIKey is APFSMTCAOQXPPR-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)13(9-17)14-8-11-6-4-5-7-12(11)10-18-14/h11-12,18H,4-8,10H2,1-3H3/b14-13-.
What are the key properties of tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate?
tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate has a molecular weight of 276.38 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate is sourced from PubChem (CID 5376275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).