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(1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one

C14H16BrNO2 — CID 102098530

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
SMILESCC(C)(C)[C@@H]1C(=O)N[C@H]2Oc3ccc(Br)cc3[C@@H]12
InChIInChI=1S/C14H16BrNO2/c1-14(2,3)11-10-8-6-7(15)4-5-9(8)18-13(10)16-12(11)17/h4-6,10-11,13H,1-3H3,(H,16,17)/t10-,11-,13-/m0/s1
InChIKeyKBPXOXDOICSFOF-GVXVVHGQSA-N
MW310.19 g/mol
LogP3.04
Rot. Bonds

About (1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one

(1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one (PubChem CID 102098530) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is (1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one.

Molecular Properties

Compound Name(1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
PubChem CID102098530
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name(1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
SMILESCC(C)(C)[C@@H]1C(=O)N[C@H]2Oc3ccc(Br)cc3[C@@H]12
InChIInChI=1S/C14H16BrNO2/c1-14(2,3)11-10-8-6-7(15)4-5-9(8)18-13(10)16-12(11)17/h4-6,10-11,13H,1-3H3,(H,16,17)/t10-,11-,13-/m0/s1
InChIKeyKBPXOXDOICSFOF-GVXVVHGQSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
The IUPAC name of (1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one (CID 102098530) is (1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one.
What is the SMILES notation for (1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
The canonical SMILES for (1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one is CC(C)(C)[C@@H]1C(=O)N[C@H]2Oc3ccc(Br)cc3[C@@H]12.
What is the InChIKey of (1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
The InChIKey is KBPXOXDOICSFOF-GVXVVHGQSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-14(2,3)11-10-8-6-7(15)4-5-9(8)18-13(10)16-12(11)17/h4-6,10-11,13H,1-3H3,(H,16,17)/t10-,11-,13-/m0/s1.
What are the key properties of (1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
(1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one has a molecular weight of 310.19 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one is sourced from PubChem (CID 102098530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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