[(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C22H26FN3O6 — CID 143826779

IUPAC[(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC/C=C/C(=O)O[C@H](C)CC(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O
InChIInChI=1S/C22H26FN3O6/c1-3-5-20(28)31-13(2)8-19(27)26-11-15(9-18(26)21(24)29)32-22(30)25-10-14-6-4-7-17(23)16(14)12-25/h3-7,13,15,18H,8-12H2,1-2H3,(H2,24,29)/b5-3+/t13-,15?,18+/m1/s1
InChIKeySVSJJHHBWGWFKV-BWVRENIJSA-N
MW447.46 g/mol
LogP1.63
Rot. Bonds6

About [(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 143826779) has the molecular formula C22H26FN3O6 and a molecular weight of 447.46 g/mol. Its IUPAC name is [(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID143826779
Molecular FormulaC22H26FN3O6
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name[(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC/C=C/C(=O)O[C@H](C)CC(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O
InChIInChI=1S/C22H26FN3O6/c1-3-5-20(28)31-13(2)8-19(27)26-11-15(9-18(26)21(24)29)32-22(30)25-10-14-6-4-7-17(23)16(14)12-25/h3-7,13,15,18H,8-12H2,1-2H3,(H2,24,29)/b5-3+/t13-,15?,18+/m1/s1
InChIKeySVSJJHHBWGWFKV-BWVRENIJSA-N
XLogP1.63
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
CID 68978593
[(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 163808151
[(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143402728
[(5S)-5-carbamoyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;N-methyl-N-prop-2-enylprop-2-enamide;molecular hydrogen
CID 143826670
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 58001536
trans-(1S,2S)-2-[(Z,8S)-8-(3-tert-butylanilino)-9-[(2S,4R)-2-carbamoyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 70831883
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
[(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 70311069
[(3R,5S)-1-[(Z,2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831603
[(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831598
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
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 74945486

Frequently Asked Questions

What is the IUPAC name of [(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 143826779) is [(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C/C=C/C(=O)O[C@H](C)CC(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O.
What is the InChIKey of [(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is SVSJJHHBWGWFKV-BWVRENIJSA-N. The full InChI is InChI=1S/C22H26FN3O6/c1-3-5-20(28)31-13(2)8-19(27)26-11-15(9-18(26)21(24)29)32-22(30)25-10-14-6-4-7-17(23)16(14)12-25/h3-7,13,15,18H,8-12H2,1-2H3,(H2,24,29)/b5-3+/t13-,15?,18+/m1/s1.
What are the key properties of [(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 447.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-1-[(3R)-3-[(E)-but-2-enoyl]oxybutanoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 143826779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).