ethyl 3-(azepan-1-yl)hexanoate

C14H27NO2 — CID 64528200

IUPACethyl 3-(azepan-1-yl)hexanoate
SMILESCCCC(CC(=O)OCC)N1CCCCCC1
InChIInChI=1S/C14H27NO2/c1-3-9-13(12-14(16)17-4-2)15-10-7-5-6-8-11-15/h13H,3-12H2,1-2H3
InChIKeyVVGSRLVLUZMMNN-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.98
Rot. Bonds6

About ethyl 3-(azepan-1-yl)hexanoate

ethyl 3-(azepan-1-yl)hexanoate (PubChem CID 64528200) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is ethyl 3-(azepan-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 3-(azepan-1-yl)hexanoate
PubChem CID64528200
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nameethyl 3-(azepan-1-yl)hexanoate
SMILESCCCC(CC(=O)OCC)N1CCCCCC1
InChIInChI=1S/C14H27NO2/c1-3-9-13(12-14(16)17-4-2)15-10-7-5-6-8-11-15/h13H,3-12H2,1-2H3
InChIKeyVVGSRLVLUZMMNN-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (2S)-2-pyrrolidin-1-ylbutanedioate
CID 7060753
butyl 6-amino-3-pyrrolidin-1-ylhexanoate
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methyl 3-piperidin-1-ylpentanoate
CID 14178339
ethyl 4-piperidin-1-ylpentanoate
CID 67188448
ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate
CID 64528013
ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate
CID 65422300
ethyl 2-piperidin-1-ylpropanoate;methanamine
CID 143433031
ethyl 2-fluoro-2-piperidin-1-ylacetate
CID 174307802
diethyl 2-(3-piperidin-1-ylpropyl)butanedioate
CID 90300751
3-piperidin-1-ylnonanoic acid
CID 64527594
1-octan-4-ylazonane
CID 123427772
ethyl 4-(azocan-1-yl)-3-hydroxybutanoate
CID 82777815

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(azepan-1-yl)hexanoate?
The IUPAC name of ethyl 3-(azepan-1-yl)hexanoate (CID 64528200) is ethyl 3-(azepan-1-yl)hexanoate.
What is the SMILES notation for ethyl 3-(azepan-1-yl)hexanoate?
The canonical SMILES for ethyl 3-(azepan-1-yl)hexanoate is CCCC(CC(=O)OCC)N1CCCCCC1.
What is the InChIKey of ethyl 3-(azepan-1-yl)hexanoate?
The InChIKey is VVGSRLVLUZMMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-3-9-13(12-14(16)17-4-2)15-10-7-5-6-8-11-15/h13H,3-12H2,1-2H3.
What are the key properties of ethyl 3-(azepan-1-yl)hexanoate?
ethyl 3-(azepan-1-yl)hexanoate has a molecular weight of 241.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azepan-1-yl)hexanoate is sourced from PubChem (CID 64528200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).