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

C20H25FN2O6 — CID 58001536

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25FN2O6/c1-20(2,3)29-19(26)23-10-13(8-16(23)17(24)27-4)28-18(25)22-9-12-6-5-7-15(21)14(12)11-22/h5-7,13,16H,8-11H2,1-4H3/t13-,16+/m1/s1
InChIKeyRAVLOADXRPYFMO-CJNGLKHVSA-N
MW408.43 g/mol
LogP2.83
Rot. Bonds2

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

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 58001536) has the molecular formula C20H25FN2O6 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID58001536
Molecular FormulaC20H25FN2O6
Molecular Weight408.43 g/mol
Exact Mass408.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25FN2O6/c1-20(2,3)29-19(26)23-10-13(8-16(23)17(24)27-4)28-18(25)22-9-12-6-5-7-15(21)14(12)11-22/h5-7,13,16H,8-11H2,1-4H3/t13-,16+/m1/s1
InChIKeyRAVLOADXRPYFMO-CJNGLKHVSA-N
XLogP2.83
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 59319324
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
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
CID 68978593
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenyl-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 71499047
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
(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67276779
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222303
1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222304
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-bromo-4-(bromomethyl)benzene;bis(2-O-[(4-bromophenyl)methyl] 1-O-tert-butyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate);2-O-[(4-bromophenyl)methyl] 1-O-tert-butyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluoro-2,3-dihydro-1H-isoindole;(4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;chloride
CID 160761989

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-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-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (CID 58001536) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-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-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-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is RAVLOADXRPYFMO-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H25FN2O6/c1-20(2,3)29-19(26)23-10-13(8-16(23)17(24)27-4)28-18(25)22-9-12-6-5-7-15(21)14(12)11-22/h5-7,13,16H,8-11H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 408.43 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58001536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).