tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate

C24H30N2O2 — CID 171968470

IUPACtert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1C1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H30N2O2/c1-24(2,3)28-23(27)25-14-8-13-22(25)19-15-20-11-7-12-21(16-19)26(20)17-18-9-5-4-6-10-18/h4-6,8-10,13-15,20-21H,7,11-12,16-17H2,1-3H3
InChIKeyWKGXUHHLSOPGBD-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate

tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate (PubChem CID 171968470) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate
PubChem CID171968470
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Nametert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1C1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H30N2O2/c1-24(2,3)28-23(27)25-14-8-13-22(25)19-15-20-11-7-12-21(16-19)26(20)17-18-9-5-4-6-10-18/h4-6,8-10,13-15,20-21H,7,11-12,16-17H2,1-3H3
InChIKeyWKGXUHHLSOPGBD-UHFFFAOYSA-N
XLogP5.48
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate (CID 171968470) is tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1C1=CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate?
The InChIKey is WKGXUHHLSOPGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-24(2,3)28-23(27)25-14-8-13-22(25)19-15-20-11-7-12-21(16-19)26(20)17-18-9-5-4-6-10-18/h4-6,8-10,13-15,20-21H,7,11-12,16-17H2,1-3H3.
What are the key properties of tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate?
tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 171968470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).