2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C11H22N2O — CID 176615945

IUPAC2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCC(C)(C)N1C[C@@H]2C[C@H]1CN2CCO
InChIInChI=1S/C11H22N2O/c1-11(2,3)13-8-9-6-10(13)7-12(9)4-5-14/h9-10,14H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyAHISRLGOYRSZIY-UWVGGRQHSA-N
MW198.31 g/mol
LogP0.54
Rot. Bonds2

About 2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 176615945) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID176615945
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESCC(C)(C)N1C[C@@H]2C[C@H]1CN2CCO
InChIInChI=1S/C11H22N2O/c1-11(2,3)13-8-9-6-10(13)7-12(9)4-5-14/h9-10,14H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyAHISRLGOYRSZIY-UWVGGRQHSA-N
XLogP0.54
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 176615945) is 2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is CC(C)(C)N1C[C@@H]2C[C@H]1CN2CCO.
What is the InChIKey of 2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is AHISRLGOYRSZIY-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22N2O/c1-11(2,3)13-8-9-6-10(13)7-12(9)4-5-14/h9-10,14H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 198.31 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 176615945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).