tert-butyl 4,4-dimethylazepane-1-carboxylate

C13H25NO2 — CID 65286456

IUPACtert-butyl 4,4-dimethylazepane-1-carboxylate
SMILESCC1(C)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25NO2/c1-12(2,3)16-11(15)14-9-6-7-13(4,5)8-10-14/h6-10H2,1-5H3
InChIKeyODHWMXSHROGJEG-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.43
Rot. Bonds

About tert-butyl 4,4-dimethylazepane-1-carboxylate

tert-butyl 4,4-dimethylazepane-1-carboxylate (PubChem CID 65286456) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl 4,4-dimethylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethylazepane-1-carboxylate
PubChem CID65286456
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl 4,4-dimethylazepane-1-carboxylate
SMILESCC1(C)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25NO2/c1-12(2,3)16-11(15)14-9-6-7-13(4,5)8-10-14/h6-10H2,1-5H3
InChIKeyODHWMXSHROGJEG-UHFFFAOYSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
(1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate
CID 155468911
4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
CID 44607608
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethylazepane-1-carboxylate?
The IUPAC name of tert-butyl 4,4-dimethylazepane-1-carboxylate (CID 65286456) is tert-butyl 4,4-dimethylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dimethylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-dimethylazepane-1-carboxylate is CC1(C)CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4,4-dimethylazepane-1-carboxylate?
The InChIKey is ODHWMXSHROGJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(2,3)16-11(15)14-9-6-7-13(4,5)8-10-14/h6-10H2,1-5H3.
What are the key properties of tert-butyl 4,4-dimethylazepane-1-carboxylate?
tert-butyl 4,4-dimethylazepane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethylazepane-1-carboxylate is sourced from PubChem (CID 65286456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).