1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C12H21NO2 — CID 151135846

IUPAC1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)(C)C12CCCC(CC1)N2C(=O)O
InChIInChI=1S/C12H21NO2/c1-11(2,3)12-7-4-5-9(6-8-12)13(12)10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyMVEQPFHADCPLRD-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.10
Rot. Bonds

About 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 151135846) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID151135846
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)(C)C12CCCC(CC1)N2C(=O)O
InChIInChI=1S/C12H21NO2/c1-11(2,3)12-7-4-5-9(6-8-12)13(12)10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyMVEQPFHADCPLRD-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 151135846) is 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CC(C)(C)C12CCCC(CC1)N2C(=O)O.
What is the InChIKey of 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is MVEQPFHADCPLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-11(2,3)12-7-4-5-9(6-8-12)13(12)10(14)15/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 211.30 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 151135846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).