3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid

C11H16N2O2S — CID 82424704

IUPAC3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(CN2CCCC2)s1
InChIInChI=1S/C11H16N2O2S/c14-11(15)4-3-9-7-12-10(16-9)8-13-5-1-2-6-13/h7H,1-6,8H2,(H,14,15)
InChIKeyLJYPAUATWXQGCH-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.76
Rot. Bonds5

About 3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid

3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82424704) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID82424704
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(CN2CCCC2)s1
InChIInChI=1S/C11H16N2O2S/c14-11(15)4-3-9-7-12-10(16-9)8-13-5-1-2-6-13/h7H,1-6,8H2,(H,14,15)
InChIKeyLJYPAUATWXQGCH-UHFFFAOYSA-N
XLogP1.76
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82424788
3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771017
3-[2-(1-ethylpiperidin-3-yl)-1,3-thiazol-5-yl]propanoic acid
CID 115090461
3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 115090322
2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 175744244
3-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115091042
3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115090159
2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol
CID 82424687
3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 106784034
3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82423049
3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82423076
2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine
CID 82191402

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid (CID 82424704) is 3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc(CN2CCCC2)s1.
What is the InChIKey of 3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is LJYPAUATWXQGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c14-11(15)4-3-9-7-12-10(16-9)8-13-5-1-2-6-13/h7H,1-6,8H2,(H,14,15).
What are the key properties of 3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid?
3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 240.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82424704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).