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

C11H13F3N2O2S — CID 63708198

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C11H13F3N2O2S/c1-7-15-8(5-19-7)4-16-3-2-10(6-16,9(17)18)11(12,13)14/h5H,2-4,6H2,1H3,(H,17,18)
InChIKeyMTZUVQVFVAWTIY-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.29
Rot. Bonds3

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

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708198) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708198
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C11H13F3N2O2S/c1-7-15-8(5-19-7)4-16-3-2-10(6-16,9(17)18)11(12,13)14/h5H,2-4,6H2,1H3,(H,17,18)
InChIKeyMTZUVQVFVAWTIY-UHFFFAOYSA-N
XLogP2.29
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708198) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cs1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MTZUVQVFVAWTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-7-15-8(5-19-7)4-16-3-2-10(6-16,9(17)18)11(12,13)14/h5H,2-4,6H2,1H3,(H,17,18).
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).