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

C12H18N2O2S — CID 103488147

IUPAC3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC1(C)CCN(c2nc(CCC(=O)O)cs2)C1
InChIInChI=1S/C12H18N2O2S/c1-12(2)5-6-14(8-12)11-13-9(7-17-11)3-4-10(15)16/h7H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyDVXLGIFSVBSIEX-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.40
Rot. Bonds4

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

3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103488147) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103488147
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC1(C)CCN(c2nc(CCC(=O)O)cs2)C1
InChIInChI=1S/C12H18N2O2S/c1-12(2)5-6-14(8-12)11-13-9(7-17-11)3-4-10(15)16/h7H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyDVXLGIFSVBSIEX-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103486210
3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid
CID 103486642
3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487569
3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487968
3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487839
3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487248
3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487564
4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid
CID 80656687
3-[2-(4-hydroxy-2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 168704039
3-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 115087902
3-[2-(5-methylpyrimidin-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485662
2-amino-2-[2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 104527841

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid (CID 103488147) is 3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid is CC1(C)CCN(c2nc(CCC(=O)O)cs2)C1.
What is the InChIKey of 3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is DVXLGIFSVBSIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-12(2)5-6-14(8-12)11-13-9(7-17-11)3-4-10(15)16/h7H,3-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103488147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).