ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone

C9H17NO2 — CID 145255190

IUPACethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
SMILESCC.CC(=O)N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C7H11NO2.C2H6/c1-5(9)8-3-7-2-6(8)4-10-7;1-2/h6-7H,2-4H2,1H3;1-2H3/t6-,7-;/m0./s1
InChIKeyLICILFLHUBLKQZ-LEUCUCNGSA-N
MW171.24 g/mol
LogP1.03
Rot. Bonds

About ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone

ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone (PubChem CID 145255190) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
PubChem CID145255190
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
SMILESCC.CC(=O)N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C7H11NO2.C2H6/c1-5(9)8-3-7-2-6(8)4-10-7;1-2/h6-7H,2-4H2,1H3;1-2H3/t6-,7-;/m0./s1
InChIKeyLICILFLHUBLKQZ-LEUCUCNGSA-N
XLogP1.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The IUPAC name of ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone (CID 145255190) is ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone.
What is the SMILES notation for ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The canonical SMILES for ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone is CC.CC(=O)N1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The InChIKey is LICILFLHUBLKQZ-LEUCUCNGSA-N. The full InChI is InChI=1S/C7H11NO2.C2H6/c1-5(9)8-3-7-2-6(8)4-10-7;1-2/h6-7H,2-4H2,1H3;1-2H3/t6-,7-;/m0./s1.
What are the key properties of ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone has a molecular weight of 171.24 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone is sourced from PubChem (CID 145255190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).