2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid

C12H18N2O2S — CID 83071303

IUPAC2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1nc(C)cs1
InChIInChI=1S/C12H18N2O2S/c1-3-12(11(15)16)5-4-6-14(12)7-10-13-9(2)8-17-10/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyYKNBROCHXZJAFQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.28
Rot. Bonds4

About 2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 83071303) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID83071303
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1nc(C)cs1
InChIInChI=1S/C12H18N2O2S/c1-3-12(11(15)16)5-4-6-14(12)7-10-13-9(2)8-17-10/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyYKNBROCHXZJAFQ-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83079744
2-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080275
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-(4-methyl-1,3-thiazol-2-yl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977692
2-ethyl-1-(4-ethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 83075986
1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080124
2-ethyl-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 83071091
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979151
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080450
1-(1-ethylcyclopentyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 115789251
1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 106889586
2-ethyl-1-(2-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 83080277

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 83071303) is 2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1nc(C)cs1.
What is the InChIKey of 2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YKNBROCHXZJAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-12(11(15)16)5-4-6-14(12)7-10-13-9(2)8-17-10/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83071303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).