tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate

C23H26FNO3 — CID 123873061

IUPACtert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCOc3c(-c4ccc(F)cc4)cccc3[C@H]2C1
InChIInChI=1S/C23H26FNO3/c1-23(2,3)28-22(26)25-13-16-11-12-27-21-18(15-7-9-17(24)10-8-15)5-4-6-19(21)20(16)14-25/h4-10,16,20H,11-14H2,1-3H3/t16-,20-/m0/s1
InChIKeyWJZYMLBNTARGPB-JXFKEZNVSA-N
MW383.46 g/mol
LogP5.23
Rot. Bonds1

About tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate

tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate (PubChem CID 123873061) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
PubChem CID123873061
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Nametert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCOc3c(-c4ccc(F)cc4)cccc3[C@H]2C1
InChIInChI=1S/C23H26FNO3/c1-23(2,3)28-22(26)25-13-16-11-12-27-21-18(15-7-9-17(24)10-8-15)5-4-6-19(21)20(16)14-25/h4-10,16,20H,11-14H2,1-3H3/t16-,20-/m0/s1
InChIKeyWJZYMLBNTARGPB-JXFKEZNVSA-N
XLogP5.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate (CID 123873061) is tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CCOc3c(-c4ccc(F)cc4)cccc3[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
The InChIKey is WJZYMLBNTARGPB-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-23(2,3)28-22(26)25-13-16-11-12-27-21-18(15-7-9-17(24)10-8-15)5-4-6-19(21)20(16)14-25/h4-10,16,20H,11-14H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate has a molecular weight of 383.46 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,10bS)-7-(4-fluorophenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate is sourced from PubChem (CID 123873061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).