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

C12H18N2O2S — CID 116965792

IUPAC2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid
SMILESCC(Cc1nc(C2CCN(C)C2)cs1)C(=O)O
InChIInChI=1S/C12H18N2O2S/c1-8(12(15)16)5-11-13-10(7-17-11)9-3-4-14(2)6-9/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyFFIDBBWTESHWKY-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.83
Rot. Bonds4

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

2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid (PubChem CID 116965792) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid
PubChem CID116965792
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid
SMILESCC(Cc1nc(C2CCN(C)C2)cs1)C(=O)O
InChIInChI=1S/C12H18N2O2S/c1-8(12(15)16)5-11-13-10(7-17-11)9-3-4-14(2)6-9/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyFFIDBBWTESHWKY-UHFFFAOYSA-N
XLogP1.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid
CID 116965689
1-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propan-2-amine
CID 116964946
[1-[[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methyl]cyclopropyl]methanol
CID 116969358
3-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butanoic acid
CID 116965771
[1-[[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methyl]cyclobutyl]methanol
CID 116969491
N-[[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 116965296
2-methyl-2-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propan-1-ol
CID 116865503
5-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pentan-2-amine
CID 116968277
2-methyl-3-[4-(1-methylpiperidin-3-yl)pyrimidin-2-yl]propanoic acid
CID 116900046
3-amino-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]propanoic acid
CID 116966886
3-(4-cyclohexyl-1,3-thiazol-2-yl)-2-(methylamino)propanoic acid
CID 116969836
N,3-dimethyl-2-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]butan-1-amine
CID 116967412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid (CID 116965792) is 2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid is CC(Cc1nc(C2CCN(C)C2)cs1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is FFIDBBWTESHWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8(12(15)16)5-11-13-10(7-17-11)9-3-4-14(2)6-9/h7-9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid?
2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 254.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 116965792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).