(2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate

C11H15NO2 — CID 86308791

IUPAC(2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate
SMILESCc1cccc(C)c1C[C@@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C11H15NO2/c1-7-4-3-5-8(2)9(7)6-10(12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)/t10-/m1/s1
InChIKeyVEQOZHOWFAVBOO-SNVBAGLBSA-N
MW193.25 g/mol
LogP-0.79
Rot. Bonds3

About (2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate

(2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate (PubChem CID 86308791) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate
PubChem CID86308791
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate
SMILESCc1cccc(C)c1C[C@@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C11H15NO2/c1-7-4-3-5-8(2)9(7)6-10(12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)/t10-/m1/s1
InChIKeyVEQOZHOWFAVBOO-SNVBAGLBSA-N
XLogP-0.79
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate?
The IUPAC name of (2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate (CID 86308791) is (2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate is Cc1cccc(C)c1C[C@@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate?
The InChIKey is VEQOZHOWFAVBOO-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15NO2/c1-7-4-3-5-8(2)9(7)6-10(12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)/t10-/m1/s1.
What are the key properties of (2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate?
(2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate has a molecular weight of 193.25 g/mol, XLogP of -0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate is sourced from PubChem (CID 86308791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).