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

C12H14F2N2O4S — CID 142798779

IUPACethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CC(F)(F)C[C@@H]2OC)cs1
InChIInChI=1S/C12H14F2N2O4S/c1-3-20-11(18)9-15-7(5-21-9)10(17)16-6-12(13,14)4-8(16)19-2/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyWSNYXZCJLOSZRD-QMMMGPOBSA-N
MW320.32 g/mol
LogP1.77
Rot. Bonds4

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

ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (PubChem CID 142798779) has the molecular formula C12H14F2N2O4S and a molecular weight of 320.32 g/mol. Its IUPAC name is ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
PubChem CID142798779
Molecular FormulaC12H14F2N2O4S
Molecular Weight320.32 g/mol
Exact Mass320.06
IUPAC Nameethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CC(F)(F)C[C@@H]2OC)cs1
InChIInChI=1S/C12H14F2N2O4S/c1-3-20-11(18)9-15-7(5-21-9)10(17)16-6-12(13,14)4-8(16)19-2/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyWSNYXZCJLOSZRD-QMMMGPOBSA-N
XLogP1.77
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate with MolForge

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Related Compounds

4-(4,4-Difluoro-2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
CID 121303150
4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid
CID 121303228
Ethyl 4-(4-fluoropiperidine-1-carbonyl)thiazole-2-carboxylate
CID 121303323
Ethyl 4-(4,4-difluoropiperidine-1-carbonyl)thiazole-2-carboxylate
CID 121304037
4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carbaldehyde
CID 121307730
(S)-Ethyl 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)thiazole-2-carboxylate
CID 121307731
Lithium (S)-4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)thiazole-2-carboxylate
CID 131747571
Ethyl 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 132077560
potassium;4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 140816298
4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid;ethane
CID 145391647
iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 163723702
[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]-[2-(1-ethoxyethenyl)-1,3-thiazol-4-yl]methanone
CID 163823506

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (CID 142798779) is ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N2CC(F)(F)C[C@@H]2OC)cs1.
What is the InChIKey of ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The InChIKey is WSNYXZCJLOSZRD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F2N2O4S/c1-3-20-11(18)9-15-7(5-21-9)10(17)16-6-12(13,14)4-8(16)19-2/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 142798779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).