2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone

C12H21NO2 — CID 130577628

IUPAC2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCCCN1)C1CCCO1
InChIInChI=1S/C12H21NO2/c14-11(12-6-4-8-15-12)9-10-5-2-1-3-7-13-10/h10,12-13H,1-9H2
InChIKeyHYMGQOQAVZEKTA-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.66
Rot. Bonds3

About 2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone

2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone (PubChem CID 130577628) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone
PubChem CID130577628
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCCCN1)C1CCCO1
InChIInChI=1S/C12H21NO2/c14-11(12-6-4-8-15-12)9-10-5-2-1-3-7-13-10/h10,12-13H,1-9H2
InChIKeyHYMGQOQAVZEKTA-UHFFFAOYSA-N
XLogP1.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-azepan-2-yl]acetic acid
CID 96634576
(2S)-N-ethyl-N-(piperidin-2-ylmethyl)oxolane-2-carboxamide
CID 106625979
N-(oxolan-2-ylmethyl)-2-piperidin-2-ylacetamide
CID 43151298
1-[(2R)-azepan-2-yl]propan-2-one
CID 97048950
1-cyclopentyl-2-pyrrolidin-2-ylethanone
CID 79538692
2-cyclopentyl-1-(oxan-2-yl)ethanone
CID 114969343
2-cyclobutyl-1-(oxan-2-yl)ethanone
CID 114974038
N-cyclopropyl-N-(pyrrolidin-2-ylmethyl)oxane-2-carboxamide
CID 128964538
1-(azocan-2-yl)-3-methylbutan-2-one
CID 130491231
N-(oxan-2-ylmethyl)-2-piperidin-2-ylacetamide
CID 55013597
[(2S)-azepan-2-yl]methanol
CID 870731
3-oxo-3-(oxolan-2-yl)propanal
CID 130577622

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone?
The IUPAC name of 2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone (CID 130577628) is 2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone.
What is the SMILES notation for 2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone?
The canonical SMILES for 2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone is O=C(CC1CCCCCN1)C1CCCO1.
What is the InChIKey of 2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone?
The InChIKey is HYMGQOQAVZEKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c14-11(12-6-4-8-15-12)9-10-5-2-1-3-7-13-10/h10,12-13H,1-9H2.
What are the key properties of 2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone?
2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone has a molecular weight of 211.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone is sourced from PubChem (CID 130577628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).