2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate

C17H26FNO4 — CID 167424913

IUPAC2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](C)C=C[C@H](C)[C@@]2(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26FNO4/c1-10-7-8-11(2)17(18)9-19(15(21)23-16(3,4)5)13(12(10)17)14(20)22-6/h7-8,10-13H,9H2,1-6H3/t10-,11+,12-,13+,17+/m1/s1
InChIKeyXOGYVSQUSQJXPP-UOSRWGBYSA-N
MW327.40 g/mol
LogP2.95
Rot. Bonds1

About 2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate (PubChem CID 167424913) has the molecular formula C17H26FNO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate
PubChem CID167424913
Molecular FormulaC17H26FNO4
Molecular Weight327.40 g/mol
Exact Mass327.18
IUPAC Name2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](C)C=C[C@H](C)[C@@]2(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26FNO4/c1-10-7-8-11(2)17(18)9-19(15(21)23-16(3,4)5)13(12(10)17)14(20)22-6/h7-8,10-13H,9H2,1-6H3/t10-,11+,12-,13+,17+/m1/s1
InChIKeyXOGYVSQUSQJXPP-UOSRWGBYSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-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 2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate (CID 167424913) is 2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate is COC(=O)[C@@H]1[C@H]2[C@H](C)C=C[C@H](C)[C@@]2(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate?
The InChIKey is XOGYVSQUSQJXPP-UOSRWGBYSA-N. The full InChI is InChI=1S/C17H26FNO4/c1-10-7-8-11(2)17(18)9-19(15(21)23-16(3,4)5)13(12(10)17)14(20)22-6/h7-8,10-13H,9H2,1-6H3/t10-,11+,12-,13+,17+/m1/s1.
What are the key properties of 2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate has a molecular weight of 327.40 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate is sourced from PubChem (CID 167424913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).