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

C23H28N2O8 — CID 71499047

IUPAC1-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
SMILESC=Cc1c2c(cc3c1OCO3)CN(C(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C23H28N2O8/c1-6-15-16-11-24(9-13(16)7-18-19(15)31-12-30-18)21(27)32-14-8-17(20(26)29-5)25(10-14)22(28)33-23(2,3)4/h6-7,14,17H,1,8-12H2,2-5H3/t14-,17+/m1/s1
InChIKeyTXZRAKVSOBHMJO-PBHICJAKSA-N
MW460.48 g/mol
LogP3.06
Rot. Bonds3

About 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

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 (PubChem CID 71499047) has the molecular formula C23H28N2O8 and a molecular weight of 460.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID71499047
Molecular FormulaC23H28N2O8
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name1-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
SMILESC=Cc1c2c(cc3c1OCO3)CN(C(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C23H28N2O8/c1-6-15-16-11-24(9-13(16)7-18-19(15)31-12-30-18)21(27)32-14-8-17(20(26)29-5)25(10-14)22(28)33-23(2,3)4/h6-7,14,17H,1,8-12H2,2-5H3/t14-,17+/m1/s1
InChIKeyTXZRAKVSOBHMJO-PBHICJAKSA-N
XLogP3.06
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1c2c(cc3c1OCO3)CN(C(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of 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?
The InChIKey is TXZRAKVSOBHMJO-PBHICJAKSA-N. The full InChI is InChI=1S/C23H28N2O8/c1-6-15-16-11-24(9-13(16)7-18-19(15)31-12-30-18)21(27)32-14-8-17(20(26)29-5)25(10-14)22(28)33-23(2,3)4/h6-7,14,17H,1,8-12H2,2-5H3/t14-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 460.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71499047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).