[3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol

C12H22N2O2 — CID 163654402

IUPAC[3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol
SMILESCC(C)(C)N1CC2CC1CN2C1OC1CO
InChIInChI=1S/C12H22N2O2/c1-12(2,3)14-6-8-4-9(14)5-13(8)11-10(7-15)16-11/h8-11,15H,4-7H2,1-3H3
InChIKeyIOXSBANCKIKFIE-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.26
Rot. Bonds2

About [3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol

[3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol (PubChem CID 163654402) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is [3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol
PubChem CID163654402
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name[3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol
SMILESCC(C)(C)N1CC2CC1CN2C1OC1CO
InChIInChI=1S/C12H22N2O2/c1-12(2,3)14-6-8-4-9(14)5-13(8)11-10(7-15)16-11/h8-11,15H,4-7H2,1-3H3
InChIKeyIOXSBANCKIKFIE-UHFFFAOYSA-N
XLogP0.26
TPSA39.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 176615945
2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 172511709
(1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 160727346
(1R,4R)-2-tert-butyl-5-(2,2-dimethylpropyl)-2,5-diazabicyclo[2.2.1]heptane
CID 59783677
2-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 138746892
[(3R,5R)-1-tert-butyl-5-methylpyrrolidin-3-yl]methanol
CID 160603058
2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176841736
(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59134770
(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176841722
(3R,5R)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-ol
CID 59596527
[(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol
CID 123267586

Frequently Asked Questions

What is the IUPAC name of [3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol?
The IUPAC name of [3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol (CID 163654402) is [3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol.
What is the SMILES notation for [3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol?
The canonical SMILES for [3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol is CC(C)(C)N1CC2CC1CN2C1OC1CO.
What is the InChIKey of [3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol?
The InChIKey is IOXSBANCKIKFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)14-6-8-4-9(14)5-13(8)11-10(7-15)16-11/h8-11,15H,4-7H2,1-3H3.
What are the key properties of [3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol?
[3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol has a molecular weight of 226.32 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol is sourced from PubChem (CID 163654402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).