azepan-3-yl 2,2-dimethylpropanoate

C11H21NO2 — CID 174683431

IUPACazepan-3-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCCCNC1
InChIInChI=1S/C11H21NO2/c1-11(2,3)10(13)14-9-6-4-5-7-12-8-9/h9,12H,4-8H2,1-3H3
InChIKeyCZGZYUDTNMCYTF-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.72
Rot. Bonds1

About azepan-3-yl 2,2-dimethylpropanoate

azepan-3-yl 2,2-dimethylpropanoate (PubChem CID 174683431) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is azepan-3-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameazepan-3-yl 2,2-dimethylpropanoate
PubChem CID174683431
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameazepan-3-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCCCNC1
InChIInChI=1S/C11H21NO2/c1-11(2,3)10(13)14-9-6-4-5-7-12-8-9/h9,12H,4-8H2,1-3H3
InChIKeyCZGZYUDTNMCYTF-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

piperidin-4-yl 2,2-dimethylpropanoate;hydrochloride
CID 175355615
piperidin-3-yl 2-methylpropanoate
CID 53409773
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265
piperidin-3-yl cyclopentanecarboxylate
CID 56829579
pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride
CID 56829478
piperidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 134123321
piperidin-3-yl cyclobutanecarboxylate;hydrochloride
CID 53409783
(3R)-3-[(2-methylpropan-2-yl)oxy]piperidine
CID 93493219
(2-deuteriooxan-3-yl) 2,2-dimethylpropanoate
CID 15372485
cyclopentyl piperidine-3-carboxylate
CID 61278605
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
[(3R)-pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10613945

Frequently Asked Questions

What is the IUPAC name of azepan-3-yl 2,2-dimethylpropanoate?
The IUPAC name of azepan-3-yl 2,2-dimethylpropanoate (CID 174683431) is azepan-3-yl 2,2-dimethylpropanoate.
What is the SMILES notation for azepan-3-yl 2,2-dimethylpropanoate?
The canonical SMILES for azepan-3-yl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CCCCNC1.
What is the InChIKey of azepan-3-yl 2,2-dimethylpropanoate?
The InChIKey is CZGZYUDTNMCYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-11(2,3)10(13)14-9-6-4-5-7-12-8-9/h9,12H,4-8H2,1-3H3.
What are the key properties of azepan-3-yl 2,2-dimethylpropanoate?
azepan-3-yl 2,2-dimethylpropanoate has a molecular weight of 199.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-3-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 174683431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).