4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid

C10H10F2N2O3S — CID 121303228

IUPAC4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)O)n1
InChIInChI=1S/C10H10F2N2O3S/c1-5-2-10(11,12)4-14(5)8(15)6-3-18-7(13-6)9(16)17/h3,5H,2,4H2,1H3,(H,16,17)/t5-/m0/s1
InChIKeyZIPGAHOPKPAAMJ-YFKPBYRVSA-N
MW276.26 g/mol
LogP1.71
Rot. Bonds2

About 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid

4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 121303228) has the molecular formula C10H10F2N2O3S and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid
PubChem CID121303228
Molecular FormulaC10H10F2N2O3S
Molecular Weight276.26 g/mol
Exact Mass276.04
IUPAC Name4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)O)n1
InChIInChI=1S/C10H10F2N2O3S/c1-5-2-10(11,12)4-14(5)8(15)6-3-18-7(13-6)9(16)17/h3,5H,2,4H2,1H3,(H,16,17)/t5-/m0/s1
InChIKeyZIPGAHOPKPAAMJ-YFKPBYRVSA-N
XLogP1.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid (CID 121303228) is 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid is C[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)O)n1.
What is the InChIKey of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is ZIPGAHOPKPAAMJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10F2N2O3S/c1-5-2-10(11,12)4-14(5)8(15)6-3-18-7(13-6)9(16)17/h3,5H,2,4H2,1H3,(H,16,17)/t5-/m0/s1.
What are the key properties of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid?
4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 276.26 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 121303228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).