3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid

C13H20N2O2S — CID 116965771

IUPAC3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid
SMILESCN1CCC(c2csc(C(C)(C)CC(=O)O)n2)C1
InChIInChI=1S/C13H20N2O2S/c1-13(2,6-11(16)17)12-14-10(8-18-12)9-4-5-15(3)7-9/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyVCSCPYYOOOJVFR-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.31
Rot. Bonds4

About 3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid

3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid (PubChem CID 116965771) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid
PubChem CID116965771
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid
SMILESCN1CCC(c2csc(C(C)(C)CC(=O)O)n2)C1
InChIInChI=1S/C13H20N2O2S/c1-13(2,6-11(16)17)12-14-10(8-18-12)9-4-5-15(3)7-9/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyVCSCPYYOOOJVFR-UHFFFAOYSA-N
XLogP2.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propan-1-ol
CID 116865503
4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid
CID 116965689
2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid
CID 116965792
N-[[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 116965296
[1-[[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methyl]cyclopropyl]methanol
CID 116969358
[1-[[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methyl]cyclobutyl]methanol
CID 116969491
2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]acetic acid
CID 115089869
3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid
CID 116966886
3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
CID 116965761
2-(1-methylpyrrolidin-3-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 117153245
4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid
CID 116968718
2-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 116889189

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid (CID 116965771) is 3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid is CN1CCC(c2csc(C(C)(C)CC(=O)O)n2)C1.
What is the InChIKey of 3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid?
The InChIKey is VCSCPYYOOOJVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2,6-11(16)17)12-14-10(8-18-12)9-4-5-15(3)7-9/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid?
3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid is sourced from PubChem (CID 116965771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).