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

C11H12F3N3O3S — CID 63708529

IUPAC1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNc1nc(CC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(19)20)1-2-17(5-10)7(18)3-6-4-21-9(15)16-6/h4H,1-3,5H2,(H2,15,16)(H,19,20)
InChIKeyNGCAHQJIGXBPRL-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.13
Rot. Bonds3

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

1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708529) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708529
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNc1nc(CC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(19)20)1-2-17(5-10)7(18)3-6-4-21-9(15)16-6/h4H,1-3,5H2,(H2,15,16)(H,19,20)
InChIKeyNGCAHQJIGXBPRL-UHFFFAOYSA-N
XLogP1.13
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708529) is 1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Nc1nc(CC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cs1.
What is the InChIKey of 1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NGCAHQJIGXBPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(19)20)1-2-17(5-10)7(18)3-6-4-21-9(15)16-6/h4H,1-3,5H2,(H2,15,16)(H,19,20).
What are the key properties of 1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).