methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

C11H14F2N2O4S — CID 156774464

IUPACmethyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H](O)C[C@H]2COC(F)F)s1
InChIInChI=1S/C11H14F2N2O4S/c1-18-9(17)8-3-14-11(20-8)15-4-7(16)2-6(15)5-19-10(12)13/h3,6-7,10,16H,2,4-5H2,1H3/t6-,7+/m0/s1
InChIKeyODNDXWKGYJXKEX-NKWVEPMBSA-N
MW308.31 g/mol
LogP1.11
Rot. Bonds5

About methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774464) has the molecular formula C11H14F2N2O4S and a molecular weight of 308.31 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774464
Molecular FormulaC11H14F2N2O4S
Molecular Weight308.31 g/mol
Exact Mass308.06
IUPAC Namemethyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H](O)C[C@H]2COC(F)F)s1
InChIInChI=1S/C11H14F2N2O4S/c1-18-9(17)8-3-14-11(20-8)15-4-7(16)2-6(15)5-19-10(12)13/h3,6-7,10,16H,2,4-5H2,1H3/t6-,7+/m0/s1
InChIKeyODNDXWKGYJXKEX-NKWVEPMBSA-N
XLogP1.11
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774304
2-[2-(Difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774332
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-(1-methyl-6-oxopyridazin-3-yl)oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774339
2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774355
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774366
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-(trifluoromethylsulfonyloxy)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774374
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774383
Methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774409
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175151407
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 175152882
Ethyl 2-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 167830900
ethyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 11780127

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774464) is methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2C[C@H](O)C[C@H]2COC(F)F)s1.
What is the InChIKey of methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is ODNDXWKGYJXKEX-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H14F2N2O4S/c1-18-9(17)8-3-14-11(20-8)15-4-7(16)2-6(15)5-19-10(12)13/h3,6-7,10,16H,2,4-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 308.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).