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

C12H14F2N2O3S — CID 121307731

IUPACethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CC(F)(F)C[C@@H]2C)cs1
InChIInChI=1S/C12H14F2N2O3S/c1-3-19-11(18)9-15-8(5-20-9)10(17)16-6-12(13,14)4-7(16)2/h5,7H,3-4,6H2,1-2H3/t7-/m0/s1
InChIKeyGHXQYKBHVUCXAN-ZETCQYMHSA-N
MW304.32 g/mol
LogP2.19
Rot. Bonds3

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

ethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (PubChem CID 121307731) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is ethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
PubChem CID121307731
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Nameethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CC(F)(F)C[C@@H]2C)cs1
InChIInChI=1S/C12H14F2N2O3S/c1-3-19-11(18)9-15-8(5-20-9)10(17)16-6-12(13,14)4-7(16)2/h5,7H,3-4,6H2,1-2H3/t7-/m0/s1
InChIKeyGHXQYKBHVUCXAN-ZETCQYMHSA-N
XLogP2.19
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (CID 121307731) is ethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N2CC(F)(F)C[C@@H]2C)cs1.
What is the InChIKey of ethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The InChIKey is GHXQYKBHVUCXAN-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c1-3-19-11(18)9-15-8(5-20-9)10(17)16-6-12(13,14)4-7(16)2/h5,7H,3-4,6H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 121307731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).