2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine

C12H24N2 — CID 126571223

IUPAC2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine
SMILESCC(C)(C)N1CC2CCCNCC2C1
InChIInChI=1S/C12H24N2/c1-12(2,3)14-8-10-5-4-6-13-7-11(10)9-14/h10-11,13H,4-9H2,1-3H3
InChIKeySYFANCYSXIFEES-UHFFFAOYSA-N
MW196.34 g/mol
LogP1.72
Rot. Bonds

About 2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine

2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine (PubChem CID 126571223) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine.

Molecular Properties

Compound Name2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine
PubChem CID126571223
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine
SMILESCC(C)(C)N1CC2CCCNCC2C1
InChIInChI=1S/C12H24N2/c1-12(2,3)14-8-10-5-4-6-13-7-11(10)9-14/h10-11,13H,4-9H2,1-3H3
InChIKeySYFANCYSXIFEES-UHFFFAOYSA-N
XLogP1.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine?
The IUPAC name of 2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine (CID 126571223) is 2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine.
What is the SMILES notation for 2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine?
The canonical SMILES for 2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine is CC(C)(C)N1CC2CCCNCC2C1.
What is the InChIKey of 2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine?
The InChIKey is SYFANCYSXIFEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-12(2,3)14-8-10-5-4-6-13-7-11(10)9-14/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine?
2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine has a molecular weight of 196.34 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine is sourced from PubChem (CID 126571223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).