5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

C8H13NO2 — CID 167729441

IUPAC5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
SMILESCC12CNCC(C(=O)O)(C1)C2
InChIInChI=1S/C8H13NO2/c1-7-2-8(3-7,6(10)11)5-9-4-7/h9H,2-5H2,1H3,(H,10,11)
InChIKeyDDDRVSRYCLYJQU-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.46
Rot. Bonds1

About 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid (PubChem CID 167729441) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
PubChem CID167729441
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
SMILESCC12CNCC(C(=O)O)(C1)C2
InChIInChI=1S/C8H13NO2/c1-7-2-8(3-7,6(10)11)5-9-4-7/h9H,2-5H2,1H3,(H,10,11)
InChIKeyDDDRVSRYCLYJQU-UHFFFAOYSA-N
XLogP0.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The IUPAC name of 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid (CID 167729441) is 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid.
What is the SMILES notation for 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The canonical SMILES for 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid is CC12CNCC(C(=O)O)(C1)C2.
What is the InChIKey of 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The InChIKey is DDDRVSRYCLYJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7-2-8(3-7,6(10)11)5-9-4-7/h9H,2-5H2,1H3,(H,10,11).
What are the key properties of 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid has a molecular weight of 155.20 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid is sourced from PubChem (CID 167729441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).