tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate

C17H20N2O2 — CID 138703234

IUPACtert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2Cc3c(C#N)cccc3C21
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-8-7-11-9-14-12(10-18)5-4-6-13(14)15(11)19/h4-6,11,15H,7-9H2,1-3H3
InChIKeyCFFIIMFCFXRWCG-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.41
Rot. Bonds

About tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate

tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate (PubChem CID 138703234) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
PubChem CID138703234
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nametert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2Cc3c(C#N)cccc3C21
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-8-7-11-9-14-12(10-18)5-4-6-13(14)15(11)19/h4-6,11,15H,7-9H2,1-3H3
InChIKeyCFFIIMFCFXRWCG-UHFFFAOYSA-N
XLogP3.41
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate 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 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate (CID 138703234) is tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CCC2Cc3c(C#N)cccc3C21.
What is the InChIKey of tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate?
The InChIKey is CFFIIMFCFXRWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-8-7-11-9-14-12(10-18)5-4-6-13(14)15(11)19/h4-6,11,15H,7-9H2,1-3H3.
What are the key properties of tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate?
tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 138703234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).