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

C12H15F3N2O2S — CID 63708193

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C12H15F3N2O2S/c1-2-9-16-8(6-20-9)5-17-4-3-11(7-17,10(18)19)12(13,14)15/h6H,2-5,7H2,1H3,(H,18,19)
InChIKeyQWECAZAPCXDUEE-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.54
Rot. Bonds4

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

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708193) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708193
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C12H15F3N2O2S/c1-2-9-16-8(6-20-9)5-17-4-3-11(7-17,10(18)19)12(13,14)15/h6H,2-5,7H2,1H3,(H,18,19)
InChIKeyQWECAZAPCXDUEE-UHFFFAOYSA-N
XLogP2.54
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-propylpyrrolidin-3-yl]methanol
CID 154758210
4-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-2-ethyl-1,3-thiazole
CID 120907391
1-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 166253473
1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227073
2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119864313
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257378
1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103573389
3-ethyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 63137440
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105404636
2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64617728
(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98534340

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708193) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cs1.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QWECAZAPCXDUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-2-9-16-8(6-20-9)5-17-4-3-11(7-17,10(18)19)12(13,14)15/h6H,2-5,7H2,1H3,(H,18,19).
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).