(1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one

C13H15NO2 — CID 162410241

IUPAC(1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
SMILESCC(C)[C@@H]1C(=O)N[C@H]2Oc3ccccc3[C@H]21
InChIInChI=1S/C13H15NO2/c1-7(2)10-11-8-5-3-4-6-9(8)16-13(11)14-12(10)15/h3-7,10-11,13H,1-2H3,(H,14,15)/t10-,11-,13-/m0/s1
InChIKeyWDOPKUXVHBXZRN-GVXVVHGQSA-N
MW217.27 g/mol
LogP1.89
Rot. Bonds1

About (1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one

(1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one (PubChem CID 162410241) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one.

Molecular Properties

Compound Name(1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
PubChem CID162410241
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
SMILESCC(C)[C@@H]1C(=O)N[C@H]2Oc3ccccc3[C@H]21
InChIInChI=1S/C13H15NO2/c1-7(2)10-11-8-5-3-4-6-9(8)16-13(11)14-12(10)15/h3-7,10-11,13H,1-2H3,(H,14,15)/t10-,11-,13-/m0/s1
InChIKeyWDOPKUXVHBXZRN-GVXVVHGQSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one 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

(1S,3aS,8bR)-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
CID 162406866
4-propan-2-yl-4H-1,2-benzoxazin-3-one
CID 70062393
(3R,4S,5S)-5-(hydroxymethyl)-4-naphthalen-1-yl-3-propan-2-ylpyrrolidin-2-one
CID 15384775
1-methyl-2a,7b-dihydro-1H-cyclobuta[b][1]benzofuran-2-one
CID 11194617
(1R,3aS,8bR)-7-bromo-1-tert-butyl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one
CID 102098530
4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one
CID 170015785
2,4-di(propan-2-yl)-4H-1,3-benzodioxine
CID 12658555
4-[(E)-2-phenylethenyl]-3-propan-2-ylazetidin-2-one
CID 70066029
(3R,4S)-4-(2-phenylethyl)-3-propan-2-ylazetidin-2-one
CID 15422959
1-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)ethanone
CID 130027655
(3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran
CID 12969897
2,3-di(propan-2-yl)-2,3-dihydro-1H-indole;methane
CID 159739585

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
The IUPAC name of (1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one (CID 162410241) is (1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one.
What is the SMILES notation for (1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
The canonical SMILES for (1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one is CC(C)[C@@H]1C(=O)N[C@H]2Oc3ccccc3[C@H]21.
What is the InChIKey of (1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
The InChIKey is WDOPKUXVHBXZRN-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H15NO2/c1-7(2)10-11-8-5-3-4-6-9(8)16-13(11)14-12(10)15/h3-7,10-11,13H,1-2H3,(H,14,15)/t10-,11-,13-/m0/s1.
What are the key properties of (1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one?
(1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one has a molecular weight of 217.27 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,8bR)-1-propan-2-yl-1,3,3a,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrol-2-one is sourced from PubChem (CID 162410241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).