1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane

C7H13NO — CID 169448388

IUPAC1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC12COC(C)(CN1)C2
InChIInChI=1S/C7H13NO/c1-6-3-7(2,4-8-6)9-5-6/h8H,3-5H2,1-2H3
InChIKeyTUUCBDMDNLTIJL-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.53
Rot. Bonds

About 1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane

1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 169448388) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID169448388
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC12COC(C)(CN1)C2
InChIInChI=1S/C7H13NO/c1-6-3-7(2,4-8-6)9-5-6/h8H,3-5H2,1-2H3
InChIKeyTUUCBDMDNLTIJL-UHFFFAOYSA-N
XLogP0.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 169448388) is 1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane is CC12COC(C)(CN1)C2.
What is the InChIKey of 1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is TUUCBDMDNLTIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-6-3-7(2,4-8-6)9-5-6/h8H,3-5H2,1-2H3.
What are the key properties of 1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane?
1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 127.19 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 169448388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).