1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid

C15H18N2O2S — CID 79383182

IUPAC1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1nc2ccccc2s1)N1CCC(C(=O)O)C1C
InChIInChI=1S/C15H18N2O2S/c1-9-11(15(18)19)7-8-17(9)10(2)14-16-12-5-3-4-6-13(12)20-14/h3-6,9-11H,7-8H2,1-2H3,(H,18,19)
InChIKeyFYVIEMAOMJRVCR-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.15
Rot. Bonds3

About 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid

1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79383182) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79383182
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1nc2ccccc2s1)N1CCC(C(=O)O)C1C
InChIInChI=1S/C15H18N2O2S/c1-9-11(15(18)19)7-8-17(9)10(2)14-16-12-5-3-4-6-13(12)20-14/h3-6,9-11H,7-8H2,1-2H3,(H,18,19)
InChIKeyFYVIEMAOMJRVCR-UHFFFAOYSA-N
XLogP3.15
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65068157
2-methyl-1-(1-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 79383099
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylpiperidin-4-amine
CID 79879106
4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054809
2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 51869364
2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 63861175
methyl (2R,3S)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 142502174
1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902125
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069
1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3894473
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95590599

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79383182) is 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is CC(c1nc2ccccc2s1)N1CCC(C(=O)O)C1C.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FYVIEMAOMJRVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9-11(15(18)19)7-8-17(9)10(2)14-16-12-5-3-4-6-13(12)20-14/h3-6,9-11H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79383182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).