(3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C13H13NO2 — CID 102153160

IUPAC(3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2Cc3ccccc3[C@@H]2N1C1CC1
InChIInChI=1S/C13H13NO2/c15-13-14(9-5-6-9)12-10-4-2-1-3-8(10)7-11(12)16-13/h1-4,9,11-12H,5-7H2/t11-,12+/m1/s1
InChIKeyXDZHVEXKGNZUMU-NEPJUHHUSA-N
MW215.25 g/mol
LogP2.27
Rot. Bonds1

About (3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 102153160) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID102153160
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2Cc3ccccc3[C@@H]2N1C1CC1
InChIInChI=1S/C13H13NO2/c15-13-14(9-5-6-9)12-10-4-2-1-3-8(10)7-11(12)16-13/h1-4,9,11-12H,5-7H2/t11-,12+/m1/s1
InChIKeyXDZHVEXKGNZUMU-NEPJUHHUSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 102153160) is (3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is O=C1O[C@@H]2Cc3ccccc3[C@@H]2N1C1CC1.
What is the InChIKey of (3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is XDZHVEXKGNZUMU-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H13NO2/c15-13-14(9-5-6-9)12-10-4-2-1-3-8(10)7-11(12)16-13/h1-4,9,11-12H,5-7H2/t11-,12+/m1/s1.
What are the key properties of (3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 215.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 102153160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).