ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate

C15H27NO3 — CID 64528384

IUPACethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate
SMILESCCOC(=O)CC1(N2CCCCCC2)CCCOC1
InChIInChI=1S/C15H27NO3/c1-2-19-14(17)12-15(8-7-11-18-13-15)16-9-5-3-4-6-10-16/h2-13H2,1H3
InChIKeyXQORKZNZAVCLRK-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate

ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate (PubChem CID 64528384) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate
PubChem CID64528384
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate
SMILESCCOC(=O)CC1(N2CCCCCC2)CCCOC1
InChIInChI=1S/C15H27NO3/c1-2-19-14(17)12-15(8-7-11-18-13-15)16-9-5-3-4-6-10-16/h2-13H2,1H3
InChIKeyXQORKZNZAVCLRK-UHFFFAOYSA-N
XLogP2.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 2-(1-piperidin-1-yl-3-propan-2-ylcyclobutyl)acetate
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ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate
CID 79862178
ethyl 2-[3-(3-hydroxyazetidin-1-yl)oxetan-3-yl]acetate
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ethyl 3-aminooxane-3-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate?
The IUPAC name of ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate (CID 64528384) is ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate is CCOC(=O)CC1(N2CCCCCC2)CCCOC1.
What is the InChIKey of ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate?
The InChIKey is XQORKZNZAVCLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-19-14(17)12-15(8-7-11-18-13-15)16-9-5-3-4-6-10-16/h2-13H2,1H3.
What are the key properties of ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate?
ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate has a molecular weight of 269.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate is sourced from PubChem (CID 64528384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).