1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane

C13H23NO — CID 130848658

IUPAC1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2C[C@@H]2CO2)C1
InChIInChI=1S/C13H23NO/c1-12(2)4-10-5-13(3,8-12)9-14(10)6-11-7-15-11/h10-11H,4-9H2,1-3H3/t10?,11-,13?/m1/s1
InChIKeyQWQVNFFKSIALQB-QWKFWESOSA-N
MW209.33 g/mol
LogP2.29
Rot. Bonds2

About 1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane

1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane (PubChem CID 130848658) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane
PubChem CID130848658
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2C[C@@H]2CO2)C1
InChIInChI=1S/C13H23NO/c1-12(2)4-10-5-13(3,8-12)9-14(10)6-11-7-15-11/h10-11H,4-9H2,1-3H3/t10?,11-,13?/m1/s1
InChIKeyQWQVNFFKSIALQB-QWKFWESOSA-N
XLogP2.29
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane?
The IUPAC name of 1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane (CID 130848658) is 1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane is CC1(C)CC2CC(C)(CN2C[C@@H]2CO2)C1.
What is the InChIKey of 1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane?
The InChIKey is QWQVNFFKSIALQB-QWKFWESOSA-N. The full InChI is InChI=1S/C13H23NO/c1-12(2)4-10-5-13(3,8-12)9-14(10)6-11-7-15-11/h10-11H,4-9H2,1-3H3/t10?,11-,13?/m1/s1.
What are the key properties of 1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane?
1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane has a molecular weight of 209.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 130848658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).