tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate

C11H19NO2 — CID 10559842

IUPACtert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCCCC1
InChIInChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h6,8H,4-5,7,9H2,1-3H3
InChIKeyJIGRKDDXGVKCEK-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.92
Rot. Bonds

About tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 10559842) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID10559842
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCCCC1
InChIInChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h6,8H,4-5,7,9H2,1-3H3
InChIKeyJIGRKDDXGVKCEK-UHFFFAOYSA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate (CID 10559842) is tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1C=CCCCC1.
What is the InChIKey of tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is JIGRKDDXGVKCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h6,8H,4-5,7,9H2,1-3H3.
What are the key properties of tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 10559842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).