methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate

C17H20FN3O5S — CID 90405783

IUPACmethyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
SMILESCOC(=O)CO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O5S/c1-20-9-16(19-11-20)27(23,24)21-7-14(12-3-5-13(18)6-4-12)15(8-21)26-10-17(22)25-2/h3-6,9,11,14-15H,7-8,10H2,1-2H3/t14-,15+/m1/s1
InChIKeyHIPWRQJCDBZVOO-CABCVRRESA-N
MW397.43 g/mol
LogP0.91
Rot. Bonds6

About methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate

methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate (PubChem CID 90405783) has the molecular formula C17H20FN3O5S and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
PubChem CID90405783
Molecular FormulaC17H20FN3O5S
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC Namemethyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
SMILESCOC(=O)CO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O5S/c1-20-9-16(19-11-20)27(23,24)21-7-14(12-3-5-13(18)6-4-12)15(8-21)26-10-17(22)25-2/h3-6,9,11,14-15H,7-8,10H2,1-2H3/t14-,15+/m1/s1
InChIKeyHIPWRQJCDBZVOO-CABCVRRESA-N
XLogP0.91
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405786
N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 90404385
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine
CID 90405099
4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
CID 90404508
[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol
CID 90405657
tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 140653745
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide
CID 90404252
4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide
CID 90404394
N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine
CID 90406385
N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406144
N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90405566

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate?
The IUPAC name of methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate (CID 90405783) is methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate is COC(=O)CO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate?
The InChIKey is HIPWRQJCDBZVOO-CABCVRRESA-N. The full InChI is InChI=1S/C17H20FN3O5S/c1-20-9-16(19-11-20)27(23,24)21-7-14(12-3-5-13(18)6-4-12)15(8-21)26-10-17(22)25-2/h3-6,9,11,14-15H,7-8,10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate?
methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate has a molecular weight of 397.43 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate is sourced from PubChem (CID 90405783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).