ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate

C17H31NO2 — CID 79862178

IUPACethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate
SMILESCCOC(=O)CC1(N2CCCCCC2)CCCC1(C)C
InChIInChI=1S/C17H31NO2/c1-4-20-15(19)14-17(11-9-10-16(17,2)3)18-12-7-5-6-8-13-18/h4-14H2,1-3H3
InChIKeyOJIPUTYQZAMGJT-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.76
Rot. Bonds4

About ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate

ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate (PubChem CID 79862178) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate
PubChem CID79862178
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nameethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate
SMILESCCOC(=O)CC1(N2CCCCCC2)CCCC1(C)C
InChIInChI=1S/C17H31NO2/c1-4-20-15(19)14-17(11-9-10-16(17,2)3)18-12-7-5-6-8-13-18/h4-14H2,1-3H3
InChIKeyOJIPUTYQZAMGJT-UHFFFAOYSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-(8-pyrrolidin-1-ylspiro[4.5]decan-8-yl)acetate
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ethyl 2-[1-(azepan-1-yl)-2-methylcyclopentyl]acetate
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CID 12530959
ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate
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ethyl 2-(2,4,4-trimethyl-1-piperidin-1-ylcyclopentyl)acetate
CID 106664184
ethyl 2-(1,5-dimethyl-3-piperidin-1-ylpyrrolidin-3-yl)acetate
CID 81468053
ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate
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ethyl 2-(1-piperidin-1-yl-3-propan-2-ylcyclobutyl)acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate?
The IUPAC name of ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate (CID 79862178) is ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate?
The canonical SMILES for ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate is CCOC(=O)CC1(N2CCCCCC2)CCCC1(C)C.
What is the InChIKey of ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate?
The InChIKey is OJIPUTYQZAMGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-4-20-15(19)14-17(11-9-10-16(17,2)3)18-12-7-5-6-8-13-18/h4-14H2,1-3H3.
What are the key properties of ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate?
ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate has a molecular weight of 281.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate is sourced from PubChem (CID 79862178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).