[(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride

C23H27ClFN3O6S — CID 86631791

IUPAC[(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1)C(=O)S(=O)(=O)C1CC1.Cl
InChIInChI=1S/C23H26FN3O6S.ClH/c1-2-14-9-23(14,21(29)34(31,32)16-6-7-16)26-20(28)19-8-15(10-25-19)33-22(30)27-11-13-4-3-5-18(24)17(13)12-27;/h2-5,14-16,19,25H,1,6-12H2,(H,26,28);1H/t14-,15-,19+,23-;/m1./s1
InChIKeyKTWXVKZDVSRWLJ-QZIUTYNISA-N
MW528.00 g/mol
LogP1.59
Rot. Bonds6

About [(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride

[(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride (PubChem CID 86631791) has the molecular formula C23H27ClFN3O6S and a molecular weight of 528.00 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
PubChem CID86631791
Molecular FormulaC23H27ClFN3O6S
Molecular Weight528.00 g/mol
Exact Mass527.13
IUPAC Name[(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1)C(=O)S(=O)(=O)C1CC1.Cl
InChIInChI=1S/C23H26FN3O6S.ClH/c1-2-14-9-23(14,21(29)34(31,32)16-6-7-16)26-20(28)19-8-15(10-25-19)33-22(30)27-11-13-4-3-5-18(24)17(13)12-27;/h2-5,14-16,19,25H,1,6-12H2,(H,26,28);1H/t14-,15-,19+,23-;/m1./s1
InChIKeyKTWXVKZDVSRWLJ-QZIUTYNISA-N
XLogP1.59
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.00
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 89006266
2-ethenyl-1-[[4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 76593699
[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 86636566
[5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 67102771
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25114752
[(3R,5S)-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57325394
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 74945486
[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[4-(prop-2-enoylamino)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143826711
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-oxooxolane-2-carbonyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70666176
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(4-fluoroanilino)non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68795075
[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68799027
lithium;[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid;hydroxide
CID 158987041

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The IUPAC name of [(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride (CID 86631791) is [(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride.
What is the SMILES notation for [(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The canonical SMILES for [(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1)C(=O)S(=O)(=O)C1CC1.Cl.
What is the InChIKey of [(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The InChIKey is KTWXVKZDVSRWLJ-QZIUTYNISA-N. The full InChI is InChI=1S/C23H26FN3O6S.ClH/c1-2-14-9-23(14,21(29)34(31,32)16-6-7-16)26-20(28)19-8-15(10-25-19)33-22(30)27-11-13-4-3-5-18(24)17(13)12-27;/h2-5,14-16,19,25H,1,6-12H2,(H,26,28);1H/t14-,15-,19+,23-;/m1./s1.
What are the key properties of [(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
[(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride has a molecular weight of 528.00 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[[(1R,2S)-1-cyclopropylsulfonylcarbonyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;hydrochloride is sourced from PubChem (CID 86631791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).