tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate

C15H29NO2 — CID 65438547

IUPACtert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCCC(C)(C)CC1
InChIInChI=1S/C15H29NO2/c1-12(13(17)18-14(2,3)4)16-10-7-8-15(5,6)9-11-16/h12H,7-11H2,1-6H3
InChIKeyQAQYBUJEAGTUQI-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate

tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate (PubChem CID 65438547) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate
PubChem CID65438547
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Nametert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCCC(C)(C)CC1
InChIInChI=1S/C15H29NO2/c1-12(13(17)18-14(2,3)4)16-10-7-8-15(5,6)9-11-16/h12H,7-11H2,1-6H3
InChIKeyQAQYBUJEAGTUQI-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(2,2-dimethylpyrrolidin-1-yl)propanoate
CID 64688779
tert-butyl 2-(1,4-oxazepan-4-yl)propanoate
CID 64687533
(2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one
CID 99811252
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 2-[4-(methylcarbamoyl)piperidin-1-yl]propanoate
CID 64687530
2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 65282810
tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
CID 66339645
tert-butyl 2-(3-tert-butylpyrrolidin-1-yl)propanoate
CID 113415029
tert-butyl 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]propanoate
CID 64688531
2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one
CID 65282863
2-(4,4-dimethylpiperidin-1-yl)-4-methylpentan-3-one
CID 91129549
3,3-dimethyl-1-propan-2-ylpiperidine;4,4-dimethyl-1-propan-2-ylpiperidine
CID 165121785

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate?
The IUPAC name of tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate (CID 65438547) is tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate is CC(C(=O)OC(C)(C)C)N1CCCC(C)(C)CC1.
What is the InChIKey of tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate?
The InChIKey is QAQYBUJEAGTUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-12(13(17)18-14(2,3)4)16-10-7-8-15(5,6)9-11-16/h12H,7-11H2,1-6H3.
What are the key properties of tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate?
tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate has a molecular weight of 255.40 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-dimethylazepan-1-yl)propanoate is sourced from PubChem (CID 65438547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).