3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C13H24N2O2 — CID 90119989

IUPAC3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCC(C)(C)C12CCCC(CC(N)C1)N2C(=O)O
InChIInChI=1S/C13H24N2O2/c1-12(2,3)13-6-4-5-10(7-9(14)8-13)15(13)11(16)17/h9-10H,4-8,14H2,1-3H3,(H,16,17)
InChIKeyZCGJMWANUQBOTD-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.42
Rot. Bonds

About 3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 90119989) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID90119989
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCC(C)(C)C12CCCC(CC(N)C1)N2C(=O)O
InChIInChI=1S/C13H24N2O2/c1-12(2,3)13-6-4-5-10(7-9(14)8-13)15(13)11(16)17/h9-10H,4-8,14H2,1-3H3,(H,16,17)
InChIKeyZCGJMWANUQBOTD-UHFFFAOYSA-N
XLogP2.42
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 90119989) is 3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is CC(C)(C)C12CCCC(CC(N)C1)N2C(=O)O.
What is the InChIKey of 3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is ZCGJMWANUQBOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-12(2,3)13-6-4-5-10(7-9(14)8-13)15(13)11(16)17/h9-10H,4-8,14H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 240.35 g/mol, XLogP of 2.42, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-tert-butyl-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 90119989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).