3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid

C12H17NO2 — CID 83136840

IUPAC3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid
SMILESCC(C)(C)C(Cc1ccncc1)C(=O)O
InChIInChI=1S/C12H17NO2/c1-12(2,3)10(11(14)15)8-9-4-6-13-7-5-9/h4-7,10H,8H2,1-3H3,(H,14,15)
InChIKeyNHAODKWVFINGRY-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.37
Rot. Bonds3

About 3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid

3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid (PubChem CID 83136840) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid
PubChem CID83136840
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid
SMILESCC(C)(C)C(Cc1ccncc1)C(=O)O
InChIInChI=1S/C12H17NO2/c1-12(2,3)10(11(14)15)8-9-4-6-13-7-5-9/h4-7,10H,8H2,1-3H3,(H,14,15)
InChIKeyNHAODKWVFINGRY-UHFFFAOYSA-N
XLogP2.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylbutanoic acid
CID 53444959
(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
3-methyl-1-pyridin-4-ylbutane-2,3-diol
CID 103448896
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
(2R)-1-pyridin-4-ylbutan-2-ol
CID 94470888
2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid
CID 22460665
1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one
CID 132934559
2-cyclopropyl-3-pyridin-4-ylpropanoic acid
CID 83829716
(2S)-1-pyridin-4-ylpropan-2-ol
CID 94470889
2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 68746660
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354705

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid (CID 83136840) is 3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid is CC(C)(C)C(Cc1ccncc1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid?
The InChIKey is NHAODKWVFINGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)10(11(14)15)8-9-4-6-13-7-5-9/h4-7,10H,8H2,1-3H3,(H,14,15).
What are the key properties of 3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid?
3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid is sourced from PubChem (CID 83136840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).