(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

C10H15NO2 — CID 22848687

IUPAC(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C10H15NO2/c1-6-5-7(10(12)13)9-4-3-8(6)11(9)2/h5-6,8-9H,3-4H2,1-2H3,(H,12,13)/t6?,8-,9+/m0/s1
InChIKeySQIUMQCYUYXASX-TWSLBNPLSA-N
MW181.23 g/mol
LogP1.11
Rot. Bonds1

About (1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (PubChem CID 22848687) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
PubChem CID22848687
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C10H15NO2/c1-6-5-7(10(12)13)9-4-3-8(6)11(9)2/h5-6,8-9H,3-4H2,1-2H3,(H,12,13)/t6?,8-,9+/m0/s1
InChIKeySQIUMQCYUYXASX-TWSLBNPLSA-N
XLogP1.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The IUPAC name of (1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (CID 22848687) is (1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is CC1C=C(C(=O)O)[C@H]2CC[C@@H]1N2C.
What is the InChIKey of (1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The InChIKey is SQIUMQCYUYXASX-TWSLBNPLSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6-5-7(10(12)13)9-4-3-8(6)11(9)2/h5-6,8-9H,3-4H2,1-2H3,(H,12,13)/t6?,8-,9+/m0/s1.
What are the key properties of (1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid has a molecular weight of 181.23 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22848687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).