(4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate

C12H17NO2 — CID 28744388

IUPAC(4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate
SMILESCc1ccc([C@H]([NH3+])CCC(=O)[O-])c(C)c1
InChIInChI=1S/C12H17NO2/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-4,7,11H,5-6,13H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyQLQHMSKLVUFMHG-LLVKDONJSA-N
MW207.27 g/mol
LogP0.12
Rot. Bonds4

About (4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate

(4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate (PubChem CID 28744388) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate.

Molecular Properties

Compound Name(4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate
PubChem CID28744388
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate
SMILESCc1ccc([C@H]([NH3+])CCC(=O)[O-])c(C)c1
InChIInChI=1S/C12H17NO2/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-4,7,11H,5-6,13H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyQLQHMSKLVUFMHG-LLVKDONJSA-N
XLogP0.12
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046984
(3R)-3-azaniumyl-3-(2,5-dimethylphenyl)propanoate
CID 6921447
5-(2,4-dimethylphenyl)heptan-2-one
CID 83927995
(4R)-4-azaniumyl-4-(4-bromophenyl)butanoate
CID 28744428
methyl 4-(2,4-dimethylphenyl)-4-(methylamino)butanoate
CID 116955511
2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
(1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol
CID 101455721
5-(2,4-dimethylphenyl)-N-ethyl-5-hydroxypentanamide
CID 112510395
16-(2,4-dimethylphenyl)octadecanoic acid
CID 54024373
1-heptan-4-yl-2,4-dimethylbenzene
CID 142336118
cesium 4-(2,5-dimethylphenyl)butanoate
CID 140689556

Frequently Asked Questions

What is the IUPAC name of (4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate?
The IUPAC name of (4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate (CID 28744388) is (4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate.
What is the SMILES notation for (4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate?
The canonical SMILES for (4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate is Cc1ccc([C@H]([NH3+])CCC(=O)[O-])c(C)c1.
What is the InChIKey of (4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate?
The InChIKey is QLQHMSKLVUFMHG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-4,7,11H,5-6,13H2,1-2H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate?
(4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate has a molecular weight of 207.27 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-azaniumyl-4-(2,4-dimethylphenyl)butanoate is sourced from PubChem (CID 28744388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).