methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C9H15NO2 — CID 21188391

IUPACmethyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CCC1N2C
InChIInChI=1S/C9H15NO2/c1-10-6-3-4-8(10)7(5-6)9(11)12-2/h6-8H,3-5H2,1-2H3
InChIKeyVOKXKGSSVFDEOW-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.64
Rot. Bonds1

About methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21188391) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21188391
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CCC1N2C
InChIInChI=1S/C9H15NO2/c1-10-6-3-4-8(10)7(5-6)9(11)12-2/h6-8H,3-5H2,1-2H3
InChIKeyVOKXKGSSVFDEOW-UHFFFAOYSA-N
XLogP0.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 21188391) is methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2CCC1N2C.
What is the InChIKey of methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VOKXKGSSVFDEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-6-3-4-8(10)7(5-6)9(11)12-2/h6-8H,3-5H2,1-2H3.
What are the key properties of methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21188391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).