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

C14H25NO3 — CID 64528017

IUPACethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate
SMILESCCOC(=O)CC1(N2CCCCCC2)CCOC1
InChIInChI=1S/C14H25NO3/c1-2-18-13(16)11-14(7-10-17-12-14)15-8-5-3-4-6-9-15/h2-12H2,1H3
InChIKeyZQBSNWWLSBXUIV-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.97
Rot. Bonds4

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

ethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate (PubChem CID 64528017) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate
PubChem CID64528017
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate
SMILESCCOC(=O)CC1(N2CCCCCC2)CCOC1
InChIInChI=1S/C14H25NO3/c1-2-18-13(16)11-14(7-10-17-12-14)15-8-5-3-4-6-9-15/h2-12H2,1H3
InChIKeyZQBSNWWLSBXUIV-UHFFFAOYSA-N
XLogP1.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate?
The IUPAC name of ethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate (CID 64528017) is ethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate is CCOC(=O)CC1(N2CCCCCC2)CCOC1.
What is the InChIKey of ethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate?
The InChIKey is ZQBSNWWLSBXUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-2-18-13(16)11-14(7-10-17-12-14)15-8-5-3-4-6-9-15/h2-12H2,1H3.
What are the key properties of ethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate?
ethyl 2-[3-(azepan-1-yl)oxolan-3-yl]acetate has a molecular weight of 255.36 g/mol, XLogP of 1.97, 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)oxolan-3-yl]acetate is sourced from PubChem (CID 64528017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).