(3R)-3-(oxan-2-ylmethylamino)azepan-2-one

C12H22N2O2 — CID 68875999

IUPAC(3R)-3-(oxan-2-ylmethylamino)azepan-2-one
SMILESO=C1NCCCC[C@H]1NCC1CCCCO1
InChIInChI=1S/C12H22N2O2/c15-12-11(6-1-3-7-13-12)14-9-10-5-2-4-8-16-10/h10-11,14H,1-9H2,(H,13,15)/t10?,11-/m1/s1
InChIKeyACBAHRIPEMLBQI-RRKGBCIJSA-N
MW226.32 g/mol
LogP0.81
Rot. Bonds3

About (3R)-3-(oxan-2-ylmethylamino)azepan-2-one

(3R)-3-(oxan-2-ylmethylamino)azepan-2-one (PubChem CID 68875999) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3R)-3-(oxan-2-ylmethylamino)azepan-2-one.

Molecular Properties

Compound Name(3R)-3-(oxan-2-ylmethylamino)azepan-2-one
PubChem CID68875999
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(3R)-3-(oxan-2-ylmethylamino)azepan-2-one
SMILESO=C1NCCCC[C@H]1NCC1CCCCO1
InChIInChI=1S/C12H22N2O2/c15-12-11(6-1-3-7-13-12)14-9-10-5-2-4-8-16-10/h10-11,14H,1-9H2,(H,13,15)/t10?,11-/m1/s1
InChIKeyACBAHRIPEMLBQI-RRKGBCIJSA-N
XLogP0.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(oxan-2-ylmethylamino)azepan-2-one?
The IUPAC name of (3R)-3-(oxan-2-ylmethylamino)azepan-2-one (CID 68875999) is (3R)-3-(oxan-2-ylmethylamino)azepan-2-one.
What is the SMILES notation for (3R)-3-(oxan-2-ylmethylamino)azepan-2-one?
The canonical SMILES for (3R)-3-(oxan-2-ylmethylamino)azepan-2-one is O=C1NCCCC[C@H]1NCC1CCCCO1.
What is the InChIKey of (3R)-3-(oxan-2-ylmethylamino)azepan-2-one?
The InChIKey is ACBAHRIPEMLBQI-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H22N2O2/c15-12-11(6-1-3-7-13-12)14-9-10-5-2-4-8-16-10/h10-11,14H,1-9H2,(H,13,15)/t10?,11-/m1/s1.
What are the key properties of (3R)-3-(oxan-2-ylmethylamino)azepan-2-one?
(3R)-3-(oxan-2-ylmethylamino)azepan-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(oxan-2-ylmethylamino)azepan-2-one is sourced from PubChem (CID 68875999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).