methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate

C12H21NO2 — CID 79407241

IUPACmethyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CC2CCC1C2
InChIInChI=1S/C12H21NO2/c1-8(12(14)15-3)9(2)13-7-10-4-5-11(13)6-10/h8-11H,4-7H2,1-3H3
InChIKeyIUZISXYKTLQJMB-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.67
Rot. Bonds3

About methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate

methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate (PubChem CID 79407241) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate
PubChem CID79407241
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Namemethyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CC2CCC1C2
InChIInChI=1S/C12H21NO2/c1-8(12(14)15-3)9(2)13-7-10-4-5-11(13)6-10/h8-11H,4-7H2,1-3H3
InChIKeyIUZISXYKTLQJMB-UHFFFAOYSA-N
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate?
The IUPAC name of methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate (CID 79407241) is methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate is COC(=O)C(C)C(C)N1CC2CCC1C2.
What is the InChIKey of methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate?
The InChIKey is IUZISXYKTLQJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8(12(14)15-3)9(2)13-7-10-4-5-11(13)6-10/h8-11H,4-7H2,1-3H3.
What are the key properties of methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate?
methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate has a molecular weight of 211.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylbutanoate is sourced from PubChem (CID 79407241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).