1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate

C21H27FN2O7 — CID 130178877

IUPAC1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C[C@@H](OC(=O)N2Cc3ccc(OC)c(F)c3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27FN2O7/c1-21(2,3)31-20(27)24-10-13(8-15(24)18(25)29-5)30-19(26)23-9-12-6-7-16(28-4)17(22)14(12)11-23/h6-7,13,15H,8-11H2,1-5H3/t13-,15?/m1/s1
InChIKeyVGLKIPFOOQTZIV-AFYYWNPRSA-N
MW438.45 g/mol
LogP2.84
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 130178877) has the molecular formula C21H27FN2O7 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID130178877
Molecular FormulaC21H27FN2O7
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C[C@@H](OC(=O)N2Cc3ccc(OC)c(F)c3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27FN2O7/c1-21(2,3)31-20(27)24-10-13(8-15(24)18(25)29-5)30-19(26)23-9-12-6-7-16(28-4)17(22)14(12)11-23/h6-7,13,15H,8-11H2,1-5H3/t13-,15?/m1/s1
InChIKeyVGLKIPFOOQTZIV-AFYYWNPRSA-N
XLogP2.84
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-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 (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (CID 130178877) is 1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is COC(=O)C1C[C@@H](OC(=O)N2Cc3ccc(OC)c(F)c3C2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is VGLKIPFOOQTZIV-AFYYWNPRSA-N. The full InChI is InChI=1S/C21H27FN2O7/c1-21(2,3)31-20(27)24-10-13(8-15(24)18(25)29-5)30-19(26)23-9-12-6-7-16(28-4)17(22)14(12)11-23/h6-7,13,15H,8-11H2,1-5H3/t13-,15?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 438.45 g/mol, XLogP of 2.84, 3 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 (4R)-4-(4-fluoro-5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 130178877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).