tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate

C19H26FNO4 — CID 87467724

IUPACtert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2c3cccc(OCCF)c3COC2(C)C1
InChIInChI=1S/C19H26FNO4/c1-18(2,3)25-17(22)21-10-15-13-6-5-7-16(23-9-8-20)14(13)11-24-19(15,4)12-21/h5-7,15H,8-12H2,1-4H3
InChIKeyLUFVNHQILOKSFK-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate

tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate (PubChem CID 87467724) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
PubChem CID87467724
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Nametert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2c3cccc(OCCF)c3COC2(C)C1
InChIInChI=1S/C19H26FNO4/c1-18(2,3)25-17(22)21-10-15-13-6-5-7-16(23-9-8-20)14(13)11-24-19(15,4)12-21/h5-7,15H,8-12H2,1-4H3
InChIKeyLUFVNHQILOKSFK-UHFFFAOYSA-N
XLogP3.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate (CID 87467724) is tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2c3cccc(OCCF)c3COC2(C)C1.
What is the InChIKey of tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The InChIKey is LUFVNHQILOKSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO4/c1-18(2,3)25-17(22)21-10-15-13-6-5-7-16(23-9-8-20)14(13)11-24-19(15,4)12-21/h5-7,15H,8-12H2,1-4H3.
What are the key properties of tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-fluoroethoxy)-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 87467724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).