1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid

C15H18N2O2S — CID 83079744

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C15H18N2O2S/c1-2-15(14(18)19)8-5-9-17(15)10-13-16-11-6-3-4-7-12(11)20-13/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19)
InChIKeyOQQLJJDHUFLILK-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.13
Rot. Bonds4

About 1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid

1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83079744) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83079744
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C15H18N2O2S/c1-2-15(14(18)19)8-5-9-17(15)10-13-16-11-6-3-4-7-12(11)20-13/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19)
InChIKeyOQQLJJDHUFLILK-UHFFFAOYSA-N
XLogP3.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83058030
1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080124
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2701734
2-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080275
1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 104632347
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 106889586

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 83079744) is 1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is OQQLJJDHUFLILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-2-15(14(18)19)8-5-9-17(15)10-13-16-11-6-3-4-7-12(11)20-13/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83079744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).