(2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate

C11H10F4N2O3S — CID 153409790

IUPAC(2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCc1sc(N2CC[C@@H](F)C2)nc1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C11H10F4N2O3S/c1-5-7(8(18)20-9(19)11(13,14)15)16-10(21-5)17-3-2-6(12)4-17/h6H,2-4H2,1H3/t6-/m1/s1
InChIKeyGJFHBONYYJRKRQ-ZCFIWIBFSA-N
MW326.27 g/mol
LogP2.25
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate

(2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 153409790) has the molecular formula C11H10F4N2O3S and a molecular weight of 326.27 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID153409790
Molecular FormulaC11H10F4N2O3S
Molecular Weight326.27 g/mol
Exact Mass326.03
IUPAC Name(2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCc1sc(N2CC[C@@H](F)C2)nc1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C11H10F4N2O3S/c1-5-7(8(18)20-9(19)11(13,14)15)16-10(21-5)17-3-2-6(12)4-17/h6H,2-4H2,1H3/t6-/m1/s1
InChIKeyGJFHBONYYJRKRQ-ZCFIWIBFSA-N
XLogP2.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate (CID 153409790) is (2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate is Cc1sc(N2CC[C@@H](F)C2)nc1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is GJFHBONYYJRKRQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H10F4N2O3S/c1-5-7(8(18)20-9(19)11(13,14)15)16-10(21-5)17-3-2-6(12)4-17/h6H,2-4H2,1H3/t6-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
(2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 326.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 153409790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).