3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid

C16H24FN3O7S — CID 153400975

IUPAC3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2CO)c(F)c1C(=O)O
InChIInChI=1S/C16H24FN3O7S/c1-16(2,3)27-15(24)20-6-5-9(10(20)8-21)18-28(25,26)11-7-19(4)13(12(11)17)14(22)23/h7,9-10,18,21H,5-6,8H2,1-4H3,(H,22,23)/t9-,10-/m1/s1
InChIKeyHSOPGSJHFLVFPV-NXEZZACHSA-N
MW421.45 g/mol
LogP0.51
Rot. Bonds5

About 3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid

3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 153400975) has the molecular formula C16H24FN3O7S and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID153400975
Molecular FormulaC16H24FN3O7S
Molecular Weight421.45 g/mol
Exact Mass421.13
IUPAC Name3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2CO)c(F)c1C(=O)O
InChIInChI=1S/C16H24FN3O7S/c1-16(2,3)27-15(24)20-6-5-9(10(20)8-21)18-28(25,26)11-7-19(4)13(12(11)17)14(22)23/h7,9-10,18,21H,5-6,8H2,1-4H3,(H,22,23)/t9-,10-/m1/s1
InChIKeyHSOPGSJHFLVFPV-NXEZZACHSA-N
XLogP0.51
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336997
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
CID 137461325
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862
tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91539868
N-(3,4-difluorophenyl)-3-fluoro-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336930
tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11276298
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965
2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 83488189
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 165458872

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid (CID 153400975) is 3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2CO)c(F)c1C(=O)O.
What is the InChIKey of 3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is HSOPGSJHFLVFPV-NXEZZACHSA-N. The full InChI is InChI=1S/C16H24FN3O7S/c1-16(2,3)27-15(24)20-6-5-9(10(20)8-21)18-28(25,26)11-7-19(4)13(12(11)17)14(22)23/h7,9-10,18,21H,5-6,8H2,1-4H3,(H,22,23)/t9-,10-/m1/s1.
What are the key properties of 3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 153400975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).