(1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid

C9H13NO2 — CID 21118680

IUPAC(1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid
SMILESCN1C2C=CC(C(=O)O)[C@H]1CC2
InChIInChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h2,4,6-8H,3,5H2,1H3,(H,11,12)/t6?,7?,8-/m1/s1
InChIKeyBBBNTRDOFVZKBT-KAVNDROISA-N
MW167.21 g/mol
LogP0.72
Rot. Bonds1

About (1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid

(1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid (PubChem CID 21118680) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid
PubChem CID21118680
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid
SMILESCN1C2C=CC(C(=O)O)[C@H]1CC2
InChIInChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h2,4,6-8H,3,5H2,1H3,(H,11,12)/t6?,7?,8-/m1/s1
InChIKeyBBBNTRDOFVZKBT-KAVNDROISA-N
XLogP0.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid?
The IUPAC name of (1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid (CID 21118680) is (1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid.
What is the SMILES notation for (1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid?
The canonical SMILES for (1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid is CN1C2C=CC(C(=O)O)[C@H]1CC2.
What is the InChIKey of (1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid?
The InChIKey is BBBNTRDOFVZKBT-KAVNDROISA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h2,4,6-8H,3,5H2,1H3,(H,11,12)/t6?,7?,8-/m1/s1.
What are the key properties of (1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid?
(1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 21118680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).