2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone

C9H17N3O2 — CID 91159845

IUPAC2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCNCC(=O)N1CC2CNCC(C1)O2
InChIInChI=1S/C9H17N3O2/c1-10-4-9(13)12-5-7-2-11-3-8(6-12)14-7/h7-8,10-11H,2-6H2,1H3
InChIKeyGHKBCIOUXBFTSK-UHFFFAOYSA-N
MW199.25 g/mol
LogP-1.60
Rot. Bonds2

About 2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone

2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone (PubChem CID 91159845) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone
PubChem CID91159845
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCNCC(=O)N1CC2CNCC(C1)O2
InChIInChI=1S/C9H17N3O2/c1-10-4-9(13)12-5-7-2-11-3-8(6-12)14-7/h7-8,10-11H,2-6H2,1H3
InChIKeyGHKBCIOUXBFTSK-UHFFFAOYSA-N
XLogP-1.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone?
The IUPAC name of 2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone (CID 91159845) is 2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone is CNCC(=O)N1CC2CNCC(C1)O2.
What is the InChIKey of 2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone?
The InChIKey is GHKBCIOUXBFTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-10-4-9(13)12-5-7-2-11-3-8(6-12)14-7/h7-8,10-11H,2-6H2,1H3.
What are the key properties of 2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone?
2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone has a molecular weight of 199.25 g/mol, XLogP of -1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone is sourced from PubChem (CID 91159845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).