2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate

C17H27F2NO4 — CID 167425149

IUPAC2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)[C@@H](C)CC(F)(F)[C@H]2C
InChIInChI=1S/C17H27F2NO4/c1-9-7-17(18,19)10(2)12-11(9)8-20(13(12)14(21)23-6)15(22)24-16(3,4)5/h9-13H,7-8H2,1-6H3/t9-,10-,11+,12-,13-/m0/s1
InChIKeyWJLTXQSUYPQGID-WJTVCTBASA-N
MW347.40 g/mol
LogP3.32
Rot. Bonds1

About 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate (PubChem CID 167425149) has the molecular formula C17H27F2NO4 and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
PubChem CID167425149
Molecular FormulaC17H27F2NO4
Molecular Weight347.40 g/mol
Exact Mass347.19
IUPAC Name2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)[C@@H](C)CC(F)(F)[C@H]2C
InChIInChI=1S/C17H27F2NO4/c1-9-7-17(18,19)10(2)12-11(9)8-20(13(12)14(21)23-6)15(22)24-16(3,4)5/h9-13H,7-8H2,1-6H3/t9-,10-,11+,12-,13-/m0/s1
InChIKeyWJLTXQSUYPQGID-WJTVCTBASA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-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

Related Compounds

3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate
CID 174170232
2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
CID 167425019
(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 100936712
4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate
CID 174169327
1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate
CID 90328367
(2R,5S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 131981560
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
3-O-tert-butyl 2-O-methyl (1R,2S,5S)-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3-dicarboxylate
CID 168976316
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate
CID 137487143
(2S,4R)-4-[(1S)-2,2-difluorocyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337745
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate (CID 167425149) is 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)[C@@H](C)CC(F)(F)[C@H]2C.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate?
The InChIKey is WJLTXQSUYPQGID-WJTVCTBASA-N. The full InChI is InChI=1S/C17H27F2NO4/c1-9-7-17(18,19)10(2)12-11(9)8-20(13(12)14(21)23-6)15(22)24-16(3,4)5/h9-13H,7-8H2,1-6H3/t9-,10-,11+,12-,13-/m0/s1.
What are the key properties of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate has a molecular weight of 347.40 g/mol, XLogP of 3.32, 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,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate is sourced from PubChem (CID 167425149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).