2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol

C9H17NO2 — CID 69419601

IUPAC2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol
SMILESCC1(C)O[C@@H]2C[C@@H]1N(CCO)C2
InChIInChI=1S/C9H17NO2/c1-9(2)8-5-7(12-9)6-10(8)3-4-11/h7-8,11H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyUGDWAWQUUWATPJ-SFYZADRCSA-N
MW171.24 g/mol
LogP0.23
Rot. Bonds2

About 2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol

2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol (PubChem CID 69419601) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol
PubChem CID69419601
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol
SMILESCC1(C)O[C@@H]2C[C@@H]1N(CCO)C2
InChIInChI=1S/C9H17NO2/c1-9(2)8-5-7(12-9)6-10(8)3-4-11/h7-8,11H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyUGDWAWQUUWATPJ-SFYZADRCSA-N
XLogP0.23
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol?
The IUPAC name of 2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol (CID 69419601) is 2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol.
What is the SMILES notation for 2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol?
The canonical SMILES for 2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol is CC1(C)O[C@@H]2C[C@@H]1N(CCO)C2.
What is the InChIKey of 2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol?
The InChIKey is UGDWAWQUUWATPJ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2)8-5-7(12-9)6-10(8)3-4-11/h7-8,11H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of 2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol?
2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol has a molecular weight of 171.24 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanol is sourced from PubChem (CID 69419601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).