ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate

C14H25NO2 — CID 64528013

IUPACethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate
SMILESCCOC(=O)CC(C1CC1)N1CCCCCC1
InChIInChI=1S/C14H25NO2/c1-2-17-14(16)11-13(12-7-8-12)15-9-5-3-4-6-10-15/h12-13H,2-11H2,1H3
InChIKeyWXDBWGNOOVMYDM-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.59
Rot. Bonds5

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

ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate (PubChem CID 64528013) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate.

Molecular Properties

Compound Nameethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate
PubChem CID64528013
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nameethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate
SMILESCCOC(=O)CC(C1CC1)N1CCCCCC1
InChIInChI=1S/C14H25NO2/c1-2-17-14(16)11-13(12-7-8-12)15-9-5-3-4-6-10-15/h12-13H,2-11H2,1H3
InChIKeyWXDBWGNOOVMYDM-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate?
The IUPAC name of ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate (CID 64528013) is ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate.
What is the SMILES notation for ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate?
The canonical SMILES for ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate is CCOC(=O)CC(C1CC1)N1CCCCCC1.
What is the InChIKey of ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate?
The InChIKey is WXDBWGNOOVMYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-2-17-14(16)11-13(12-7-8-12)15-9-5-3-4-6-10-15/h12-13H,2-11H2,1H3.
What are the key properties of ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate?
ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate has a molecular weight of 239.36 g/mol, XLogP of 2.59, 5 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)-3-cyclopropylpropanoate is sourced from PubChem (CID 64528013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).