3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid

C15H20N2O2 — CID 83137512

IUPAC3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid
SMILESCn1nc(CC(C(=O)O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C15H20N2O2/c1-15(2,3)11(14(18)19)9-12-10-7-5-6-8-13(10)17(4)16-12/h5-8,11H,9H2,1-4H3,(H,18,19)
InChIKeyOYRKRLIANPYFAY-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.86
Rot. Bonds3

About 3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid

3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid (PubChem CID 83137512) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid
PubChem CID83137512
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid
SMILESCn1nc(CC(C(=O)O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C15H20N2O2/c1-15(2,3)11(14(18)19)9-12-10-7-5-6-8-13(10)17(4)16-12/h5-8,11H,9H2,1-4H3,(H,18,19)
InChIKeyOYRKRLIANPYFAY-UHFFFAOYSA-N
XLogP2.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,3,3-trimethyl-2-[(1-methylindazol-3-yl)methyl]butan-1-amine
CID 83139294
(2R)-2-[(1-methylindazol-3-yl)methylamino]propanoic acid
CID 83195291
3-ethoxy-4,4-dimethyl-1-(1-methylindazol-3-yl)pentan-2-ol
CID 116713352
3-methyl-2-[[2-(1-methylindazol-3-yl)acetyl]amino]butanoic acid
CID 122107082
2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid
CID 105355407
(2R)-2-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
CID 122107924
2-(1-methylindazol-3-yl)acetamide
CID 67465474
5,5,5-trifluoro-1-(1-methylindazol-3-yl)pentan-2-ol
CID 79954762
2-[methyl-[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
CID 122107519
methoxymethane;(1-methylindazol-3-yl)methanol
CID 91551429
3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one
CID 116708638
3-ethoxy-1-(1-methylindazol-3-yl)hexan-2-one
CID 116707739

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid (CID 83137512) is 3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid is Cn1nc(CC(C(=O)O)C(C)(C)C)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid?
The InChIKey is OYRKRLIANPYFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,3)11(14(18)19)9-12-10-7-5-6-8-13(10)17(4)16-12/h5-8,11H,9H2,1-4H3,(H,18,19).
What are the key properties of 3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid?
3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 83137512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).