9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate

C20H26FNO6 — CID 134952941

IUPAC9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@](C)(OC)OC2C1c1cc(F)ccc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO6/c1-19(2,3)28-18(24)22-14-8-7-11(21)9-12(14)15-13(17(23)25-5)10-20(4,26-6)27-16(15)22/h7-9,13,15-16H,10H2,1-6H3/t13-,15?,16?,20-/m1/s1
InChIKeyFYMWWRAGHPJOMZ-WJDTXIQTSA-N
MW395.43 g/mol
LogP3.56
Rot. Bonds2

About 9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate

9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate (PubChem CID 134952941) has the molecular formula C20H26FNO6 and a molecular weight of 395.43 g/mol. Its IUPAC name is 9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
PubChem CID134952941
Molecular FormulaC20H26FNO6
Molecular Weight395.43 g/mol
Exact Mass395.17
IUPAC Name9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@](C)(OC)OC2C1c1cc(F)ccc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO6/c1-19(2,3)28-18(24)22-14-8-7-11(21)9-12(14)15-13(17(23)25-5)10-20(4,26-6)27-16(15)22/h7-9,13,15-16H,10H2,1-6H3/t13-,15?,16?,20-/m1/s1
InChIKeyFYMWWRAGHPJOMZ-WJDTXIQTSA-N
XLogP3.56
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(+)-(1-tert-Butoxycarbonyl-2,3-dihydro-5-fluoro-1H-indol-3-yl)acetic acid
CID 68855577
2-[(3R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid
CID 68855578
ethyl (RS)-(1-tert-butoxycarbonyl-2,3-dihydro-5-fluoro-1H-indol-3-yl)acetic acid
CID 86610942
O1-tert-butyl O3-methyl 6-fluoroindoline-1,3-dicarboxylate
CID 155462160
Tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxo-ethyl)-3-methyl-indoline-1-carboxylate
CID 155462184
O1-tert-butyl O3-methyl 5-fluoroindoline-1,3-dicarboxylate
CID 158518467
1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate
CID 161080308
tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate
CID 170563227
methyl (1-tert-butoxycarbonyl-2,3-dihydro-1H-indol-3-yl)acetate
CID 53882566
1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate
CID 11417929
2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate
CID 71469721
Tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
CID 102088653

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate (CID 134952941) is 9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate is COC(=O)[C@@H]1C[C@](C)(OC)OC2C1c1cc(F)ccc1N2C(=O)OC(C)(C)C.
What is the InChIKey of 9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
The InChIKey is FYMWWRAGHPJOMZ-WJDTXIQTSA-N. The full InChI is InChI=1S/C20H26FNO6/c1-19(2,3)28-18(24)22-14-8-7-11(21)9-12(14)15-13(17(23)25-5)10-20(4,26-6)27-16(15)22/h7-9,13,15-16H,10H2,1-6H3/t13-,15?,16?,20-/m1/s1.
What are the key properties of 9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate is sourced from PubChem (CID 134952941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).