ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate

C15H27NO3 — CID 64528026

IUPACethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate
SMILESCCOC(=O)CC(C1CCOC1)N1CCCCCC1
InChIInChI=1S/C15H27NO3/c1-2-19-15(17)11-14(13-7-10-18-12-13)16-8-5-3-4-6-9-16/h13-14H,2-12H2,1H3
InChIKeyFQFVGGFUISYOHF-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.22
Rot. Bonds5

About ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate

ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate (PubChem CID 64528026) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate
PubChem CID64528026
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate
SMILESCCOC(=O)CC(C1CCOC1)N1CCCCCC1
InChIInChI=1S/C15H27NO3/c1-2-19-15(17)11-14(13-7-10-18-12-13)16-8-5-3-4-6-9-16/h13-14H,2-12H2,1H3
InChIKeyFQFVGGFUISYOHF-UHFFFAOYSA-N
XLogP2.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(oxan-4-yl)-3-piperidin-1-ylpropanoate
CID 64541395
ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate
CID 64528013
ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate
CID 124508739
ethyl 3-(oxolan-3-yl)-3-(propylamino)propanoate
CID 65235685
ethyl 2-(cyclohexylamino)-2-(oxolan-3-yl)acetate
CID 54892505
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494
2-(4,4-dimethylazepan-1-yl)-2-(oxolan-3-yl)ethanamine
CID 65283837
ethyl 2-[2-amino-2-(oxolan-3-yl)ethyl]sulfonylacetate
CID 104754116
diethyl (2S)-2-pyrrolidin-1-ylbutanedioate
CID 7060753
ethyl 3-(azepan-1-yl)hexanoate
CID 64528200
ethyl 2-cyclohexyl-2-piperidin-1-ylacetate
CID 117066804
ethyl 3-(oxan-3-yl)-3-(propylamino)propanoate
CID 65236041

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate?
The IUPAC name of ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate (CID 64528026) is ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate?
The canonical SMILES for ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate is CCOC(=O)CC(C1CCOC1)N1CCCCCC1.
What is the InChIKey of ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate?
The InChIKey is FQFVGGFUISYOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-19-15(17)11-14(13-7-10-18-12-13)16-8-5-3-4-6-9-16/h13-14H,2-12H2,1H3.
What are the key properties of ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate?
ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate has a molecular weight of 269.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azepan-1-yl)-3-(oxolan-3-yl)propanoate is sourced from PubChem (CID 64528026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).