(3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one

C15H17NO3 — CID 10879798

IUPAC(3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one
SMILESCCC(=O)N1C(=O)O[C@H]2c3ccccc3C(C)(C)[C@H]21
InChIInChI=1S/C15H17NO3/c1-4-11(17)16-13-12(19-14(16)18)9-7-5-6-8-10(9)15(13,2)3/h5-8,12-13H,4H2,1-3H3/t12-,13-/m0/s1
InChIKeyRZWQEYWXQFHWLK-STQMWFEESA-N
MW259.31 g/mol
LogP2.78
Rot. Bonds1

About (3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one

(3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one (PubChem CID 10879798) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one
PubChem CID10879798
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one
SMILESCCC(=O)N1C(=O)O[C@H]2c3ccccc3C(C)(C)[C@H]21
InChIInChI=1S/C15H17NO3/c1-4-11(17)16-13-12(19-14(16)18)9-7-5-6-8-10(9)15(13,2)3/h5-8,12-13H,4H2,1-3H3/t12-,13-/m0/s1
InChIKeyRZWQEYWXQFHWLK-STQMWFEESA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one (CID 10879798) is (3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one is CCC(=O)N1C(=O)O[C@H]2c3ccccc3C(C)(C)[C@H]21.
What is the InChIKey of (3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one?
The InChIKey is RZWQEYWXQFHWLK-STQMWFEESA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-11(17)16-13-12(19-14(16)18)9-7-5-6-8-10(9)15(13,2)3/h5-8,12-13H,4H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one?
(3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one has a molecular weight of 259.31 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one is sourced from PubChem (CID 10879798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).