1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3S — CID 63710161

IUPAC1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cnc(NC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C11H12F3N3O3S/c1-6-4-15-8(21-6)16-9(20)17-3-2-10(5-17,7(18)19)11(12,13)14/h4H,2-3,5H2,1H3,(H,18,19)(H,15,16,20)
InChIKeyBSKCJRFRUOEMET-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.32
Rot. Bonds2

About 1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710161) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710161
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cnc(NC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)s1
InChIInChI=1S/C11H12F3N3O3S/c1-6-4-15-8(21-6)16-9(20)17-3-2-10(5-17,7(18)19)11(12,13)14/h4H,2-3,5H2,1H3,(H,18,19)(H,15,16,20)
InChIKeyBSKCJRFRUOEMET-UHFFFAOYSA-N
XLogP2.32
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710161) is 1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cnc(NC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)s1.
What is the InChIKey of 1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BSKCJRFRUOEMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c1-6-4-15-8(21-6)16-9(20)17-3-2-10(5-17,7(18)19)11(12,13)14/h4H,2-3,5H2,1H3,(H,18,19)(H,15,16,20).
What are the key properties of 1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).