3-(pyrrolidin-2-ylmethoxy)azepan-2-one

C11H20N2O2 — CID 106937806

IUPAC3-(pyrrolidin-2-ylmethoxy)azepan-2-one
SMILESO=C1NCCCCC1OCC1CCCN1
InChIInChI=1S/C11H20N2O2/c14-11-10(5-1-2-6-13-11)15-8-9-4-3-7-12-9/h9-10,12H,1-8H2,(H,13,14)
InChIKeyTZKJQKMBXFTVPI-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.42
Rot. Bonds3

About 3-(pyrrolidin-2-ylmethoxy)azepan-2-one

3-(pyrrolidin-2-ylmethoxy)azepan-2-one (PubChem CID 106937806) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-(pyrrolidin-2-ylmethoxy)azepan-2-one.

Molecular Properties

Compound Name3-(pyrrolidin-2-ylmethoxy)azepan-2-one
PubChem CID106937806
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name3-(pyrrolidin-2-ylmethoxy)azepan-2-one
SMILESO=C1NCCCCC1OCC1CCCN1
InChIInChI=1S/C11H20N2O2/c14-11-10(5-1-2-6-13-11)15-8-9-4-3-7-12-9/h9-10,12H,1-8H2,(H,13,14)
InChIKeyTZKJQKMBXFTVPI-UHFFFAOYSA-N
XLogP0.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-piperidin-2-ylethoxy)azepan-2-one
CID 106937963
3-(2-aminopropoxy)azepan-2-one
CID 164664183
3-[(4-aminophenyl)methoxy]azepan-2-one
CID 43197107
2-(cyclohexyloxymethyl)piperidine
CID 24699703
2-(oxetan-3-yloxymethyl)piperidine
CID 115669762
2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)piperidine
CID 54943160
[(2S)-pyrrolidin-2-yl]methyl methanesulfonate
CID 124584223
N-(2-oxoazepan-3-yl)-2-pyrrolidin-2-ylacetamide
CID 61364815
3-(2-amino-2-methylbutoxy)azepan-2-one
CID 106938324
3-(1-pyrrolidin-2-ylpropan-2-ylamino)azepan-2-one
CID 79541557
3-[methyl(piperidin-2-ylmethyl)amino]azepan-2-one
CID 106635412
(2-oxoazepan-3-yl) carbamate
CID 175088958

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-2-ylmethoxy)azepan-2-one?
The IUPAC name of 3-(pyrrolidin-2-ylmethoxy)azepan-2-one (CID 106937806) is 3-(pyrrolidin-2-ylmethoxy)azepan-2-one.
What is the SMILES notation for 3-(pyrrolidin-2-ylmethoxy)azepan-2-one?
The canonical SMILES for 3-(pyrrolidin-2-ylmethoxy)azepan-2-one is O=C1NCCCCC1OCC1CCCN1.
What is the InChIKey of 3-(pyrrolidin-2-ylmethoxy)azepan-2-one?
The InChIKey is TZKJQKMBXFTVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c14-11-10(5-1-2-6-13-11)15-8-9-4-3-7-12-9/h9-10,12H,1-8H2,(H,13,14).
What are the key properties of 3-(pyrrolidin-2-ylmethoxy)azepan-2-one?
3-(pyrrolidin-2-ylmethoxy)azepan-2-one has a molecular weight of 212.29 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-2-ylmethoxy)azepan-2-one is sourced from PubChem (CID 106937806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).