potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate

C10H9F2KN2O3S — CID 140816298

IUPACpotassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)[O-])n1.[K+]
InChIInChI=1S/C10H10F2N2O3S.K/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);/q;+1/p-1/t5-;/m0./s1
InChIKeyARBJPQYOZNFGGL-JEDNCBNOSA-M
MW314.35 g/mol
LogP-2.62
Rot. Bonds2

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

potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (PubChem CID 140816298) has the molecular formula C10H9F2KN2O3S and a molecular weight of 314.35 g/mol. Its IUPAC name is potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namepotassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
PubChem CID140816298
Molecular FormulaC10H9F2KN2O3S
Molecular Weight314.35 g/mol
Exact Mass313.99
IUPAC Namepotassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)[O-])n1.[K+]
InChIInChI=1S/C10H10F2N2O3S.K/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);/q;+1/p-1/t5-;/m0./s1
InChIKeyARBJPQYOZNFGGL-JEDNCBNOSA-M
XLogP-2.62
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 5-2.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 130685234
CID 130685234
CID 138010562
CID 138010562
CID 121303150
CID 121303150
CID 121303200
CID 121303200
CID 121303201
CID 121303201
CID 121303228
CID 121303228
CID 121303323
CID 121303323
CID 121304037
CID 121304037
CID 121307730
CID 121307730
CID 121307731
CID 121307731
CID 121308347
CID 121308347
CID 131747571
CID 131747571

Frequently Asked Questions

What is the IUPAC name of potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (CID 140816298) is potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is C[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)[O-])n1.[K+].
What is the InChIKey of potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The InChIKey is ARBJPQYOZNFGGL-JEDNCBNOSA-M. The full InChI is InChI=1S/C10H10F2N2O3S.K/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);/q;+1/p-1/t5-;/m0./s1.
What are the key properties of potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate has a molecular weight of 314.35 g/mol, XLogP of -2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 140816298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).