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

C13H20N2O2S — CID 115088049

IUPAC3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
SMILESCCN1CCC(Cc2nc(CCC(=O)O)cs2)C1
InChIInChI=1S/C13H20N2O2S/c1-2-15-6-5-10(8-15)7-12-14-11(9-18-12)3-4-13(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyWUEYEZVAXLESDN-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.04
Rot. Bonds6

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

3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 115088049) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
PubChem CID115088049
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
SMILESCCN1CCC(Cc2nc(CCC(=O)O)cs2)C1
InChIInChI=1S/C13H20N2O2S/c1-2-15-6-5-10(8-15)7-12-14-11(9-18-12)3-4-13(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyWUEYEZVAXLESDN-UHFFFAOYSA-N
XLogP2.04
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 115087977
1-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115087989
3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
CID 115088202
1-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-thiazol-4-yl]propan-2-amine
CID 115088171
[2-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]methanol
CID 115087908
3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
CID 82120518
3-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
CID 39237748
3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
CID 115088740
3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid
CID 103486642
3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid
CID 103485574
[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]methanamine
CID 115090087
2-[[1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106814013

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid (CID 115088049) is 3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid is CCN1CCC(Cc2nc(CCC(=O)O)cs2)C1.
What is the InChIKey of 3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is WUEYEZVAXLESDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-15-6-5-10(8-15)7-12-14-11(9-18-12)3-4-13(16)17/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 115088049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).