1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate

C21H24FN3O6 — CID 162413101

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3c(F)ccc(C#N)c3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24FN3O6/c1-21(2,3)31-20(28)25-9-13(7-17(25)18(26)29-4)30-19(27)24-10-14-12(8-23)5-6-16(22)15(14)11-24/h5-6,13,17H,7,9-11H2,1-4H3/t13-,17+/m1/s1
InChIKeyPYFDUFMIMXDBOO-DYVFJYSZSA-N
MW433.44 g/mol
LogP2.70
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 162413101) has the molecular formula C21H24FN3O6 and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID162413101
Molecular FormulaC21H24FN3O6
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3c(F)ccc(C#N)c3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24FN3O6/c1-21(2,3)31-20(28)25-9-13(7-17(25)18(26)29-4)30-19(27)24-10-14-12(8-23)5-6-16(22)15(14)11-24/h5-6,13,17H,7,9-11H2,1-4H3/t13-,17+/m1/s1
InChIKeyPYFDUFMIMXDBOO-DYVFJYSZSA-N
XLogP2.70
TPSA109.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Methyl N-{[(2,2-dimethylhex-5-en-1-yl)oxy]carbonyl}-3-methyl-L-valyl-(4R)-4-{[(4-vinyl-1,3-dihydro-2H-isoindol-2-yl)carbonyl]oxy}-L-prolinate
CID 45379615
4-Vinyl-1,3-dihydro-isoindole-2-carboxylic acid 5-methoxycarbonyl-pyrrolidin-3-yl ester
CID 45379933
[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate
CID 57407921
[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 44221136
[(3R,5S)-1-[(2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 44221940
(2S,4R)-1-(tert-Butoxycarbonyl)-4-((4-fluoroisoindoline-2-carbonyl)oxy)pyrrolidine-2-carboxylic acid
CID 57775883
[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57814208
1-(tert-Butyl) 2-methyl (2S,4R)-4-((4-fluoroisoindoline-2-carbonyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 58001536
methyl (1R,12E,23S)-3,21-dioxo-20-(trifluoromethyl)-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxylate
CID 58005160
[(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58289512
[(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58289530
(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid
CID 59441238

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (CID 162413101) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3c(F)ccc(C#N)c3C2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is PYFDUFMIMXDBOO-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H24FN3O6/c1-21(2,3)31-20(28)25-9-13(7-17(25)18(26)29-4)30-19(27)24-10-14-12(8-23)5-6-16(22)15(14)11-24/h5-6,13,17H,7,9-11H2,1-4H3/t13-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 433.44 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162413101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).