ethyl 2-(2-oxoazepan-1-yl)acetate

C10H17NO3 — CID 5169132

IUPACethyl 2-(2-oxoazepan-1-yl)acetate
SMILESCCOC(=O)CN1CCCCCC1=O
InChIInChI=1S/C10H17NO3/c1-2-14-10(13)8-11-7-5-3-4-6-9(11)12/h2-8H2,1H3
InChIKeyDUMIQCQZFWRSNQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.95
Rot. Bonds3

About ethyl 2-(2-oxoazepan-1-yl)acetate

ethyl 2-(2-oxoazepan-1-yl)acetate (PubChem CID 5169132) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is ethyl 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-oxoazepan-1-yl)acetate
PubChem CID5169132
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nameethyl 2-(2-oxoazepan-1-yl)acetate
SMILESCCOC(=O)CN1CCCCCC1=O
InChIInChI=1S/C10H17NO3/c1-2-14-10(13)8-11-7-5-3-4-6-9(11)12/h2-8H2,1H3
InChIKeyDUMIQCQZFWRSNQ-UHFFFAOYSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(2-oxoazepan-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of ethyl 2-(2-oxoazepan-1-yl)acetate (CID 5169132) is ethyl 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-oxoazepan-1-yl)acetate is CCOC(=O)CN1CCCCCC1=O.
What is the InChIKey of ethyl 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is DUMIQCQZFWRSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-14-10(13)8-11-7-5-3-4-6-9(11)12/h2-8H2,1H3.
What are the key properties of ethyl 2-(2-oxoazepan-1-yl)acetate?
ethyl 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 199.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 5169132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).