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

C21H27FN2O6 — CID 67992081

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27FN2O6/c1-5-28-18(25)17-9-14(11-24(17)20(27)30-21(2,3)4)29-19(26)23-10-13-7-6-8-16(22)15(13)12-23/h6-8,14,17H,5,9-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyPQPZFICOKXHTFL-PBHICJAKSA-N
MW422.45 g/mol
LogP3.22
Rot. Bonds3

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

1-O-tert-butyl 2-O-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 67992081) has the molecular formula C21H27FN2O6 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID67992081
Molecular FormulaC21H27FN2O6
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27FN2O6/c1-5-28-18(25)17-9-14(11-24(17)20(27)30-21(2,3)4)29-19(26)23-10-13-7-6-8-16(22)15(13)12-23/h6-8,14,17H,5,9-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyPQPZFICOKXHTFL-PBHICJAKSA-N
XLogP3.22
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (CID 67992081) is 1-O-tert-butyl 2-O-ethyl (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-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is CCOC(=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-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is PQPZFICOKXHTFL-PBHICJAKSA-N. The full InChI is InChI=1S/C21H27FN2O6/c1-5-28-18(25)17-9-14(11-24(17)20(27)30-21(2,3)4)29-19(26)23-10-13-7-6-8-16(22)15(13)12-23/h6-8,14,17H,5,9-12H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 422.45 g/mol, XLogP of 3.22, 3 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-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67992081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).