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

C10H9F2LiN2O3S — CID 131747571

IUPAClithium 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.[Li+]
InChIInChI=1S/C10H10F2N2O3S.Li/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
InChIKeyMHELOFRFQVEGOJ-JEDNCBNOSA-M
MW282.20 g/mol
LogP-2.62
Rot. Bonds2

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

lithium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (PubChem CID 131747571) has the molecular formula C10H9F2LiN2O3S and a molecular weight of 282.20 g/mol. Its IUPAC name is lithium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namelithium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
PubChem CID131747571
Molecular FormulaC10H9F2LiN2O3S
Molecular Weight282.20 g/mol
Exact Mass282.05
IUPAC Namelithium 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.[Li+]
InChIInChI=1S/C10H10F2N2O3S.Li/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
InChIKeyMHELOFRFQVEGOJ-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 ≤ 500282.20
LogP ≤ 5-2.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of lithium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (CID 131747571) is lithium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for lithium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for lithium 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.[Li+].
What is the InChIKey of lithium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The InChIKey is MHELOFRFQVEGOJ-JEDNCBNOSA-M. The full InChI is InChI=1S/C10H10F2N2O3S.Li/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 lithium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
lithium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate has a molecular weight of 282.20 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 lithium 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 131747571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).