1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate

C13H25NO2 — CID 174702344

IUPAC1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)C1CCCNCC1
InChIInChI=1S/C13H25NO2/c1-10(16-12(15)13(2,3)4)11-6-5-8-14-9-7-11/h10-11,14H,5-9H2,1-4H3
InChIKeyZZTSHTVRTKBLDL-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.35
Rot. Bonds2

About 1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate

1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate (PubChem CID 174702344) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate
PubChem CID174702344
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)C1CCCNCC1
InChIInChI=1S/C13H25NO2/c1-10(16-12(15)13(2,3)4)11-6-5-8-14-9-7-11/h10-11,14H,5-9H2,1-4H3
InChIKeyZZTSHTVRTKBLDL-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-pyrrolidin-3-ylethyl 2,2-dimethylpropanoate
CID 174558406
(2-amino-1-piperidin-4-ylethyl) 2,2-dimethylpropanoate
CID 174587762
1-cyclopentylethyl 2,2,2-trichloroacetate
CID 566281
1-piperidin-4-ylethyl 2-hydroxy-2,2-diphenylacetate
CID 67195129
1-cyclohexylethyl 2-amino-2-methylpropanoate
CID 175898989
(2-bromo-2-piperidin-4-ylacetyl) 2,2-dimethylpropanoate
CID 174528779
[(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate
CID 174613743
4-(1-fluoroethyl)azepane
CID 105428868
[piperidin-3-yl(thiophen-3-yl)methyl] 2,2-dimethylpropanoate
CID 174676624
piperidin-4-yl 2,2-dimethylpropanoate;hydrochloride
CID 175355615
tert-butyl (2R)-2-amino-2-[(3R)-piperidin-3-yl]acetate
CID 86307985
4-[1-(azepan-4-yl)ethoxy]phenol
CID 105496669

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate (CID 174702344) is 1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)C1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate?
The InChIKey is ZZTSHTVRTKBLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(16-12(15)13(2,3)4)11-6-5-8-14-9-7-11/h10-11,14H,5-9H2,1-4H3.
What are the key properties of 1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate?
1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate has a molecular weight of 227.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174702344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).