tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate

C15H25NO3 — CID 83488863

IUPACtert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC2CC(=O)CCC21
InChIInChI=1S/C15H25NO3/c1-15(2,3)19-14(18)16-9-5-4-6-11-10-12(17)7-8-13(11)16/h11,13H,4-10H2,1-3H3
InChIKeyJUAARHWYJPSHRN-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.15
Rot. Bonds

About tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate

tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate (PubChem CID 83488863) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate
PubChem CID83488863
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC2CC(=O)CCC21
InChIInChI=1S/C15H25NO3/c1-15(2,3)19-14(18)16-9-5-4-6-11-10-12(17)7-8-13(11)16/h11,13H,4-10H2,1-3H3
InChIKeyJUAARHWYJPSHRN-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate?
The IUPAC name of tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate (CID 83488863) is tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC2CC(=O)CCC21.
What is the InChIKey of tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate?
The InChIKey is JUAARHWYJPSHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-15(2,3)19-14(18)16-9-5-4-6-11-10-12(17)7-8-13(11)16/h11,13H,4-10H2,1-3H3.
What are the key properties of tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate?
tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate is sourced from PubChem (CID 83488863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).