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

C15H15NO2 — CID 134876109

IUPAC(3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCC(C)C#CN1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C15H15NO2/c1-10(2)7-8-16-14-12-6-4-3-5-11(12)9-13(14)18-15(16)17/h3-6,10,13-14H,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyMEELAAFWOBFYBQ-KGLIPLIRSA-N
MW241.29 g/mol
LogP2.72
Rot. Bonds

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

(3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 134876109) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID134876109
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name(3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCC(C)C#CN1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C15H15NO2/c1-10(2)7-8-16-14-12-6-4-3-5-11(12)9-13(14)18-15(16)17/h3-6,10,13-14H,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyMEELAAFWOBFYBQ-KGLIPLIRSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS-cis)-(-)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 10954036
(3aR-cis)-(+)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 11789720
1,3a,4,8b-Tetrahydroindeno[1,2-d]oxazol-2-one
CID 4377951
methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate
CID 101335070
1-((3aS,8aR)-8,8a-Dihydro-2,2-dimethyl-2H-indeno(1,2-d)oxazol-3(3aH)-yl)-3-phenyl-1-propanone
CID 9883598
(2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one
CID 10428677
3-propionyl-(3aS-cis)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 10966336
3-propionyl-(3aR-cis)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 15145888
(3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole
CID 87574497
tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate
CID 164603579
(2R,3aR,8bS)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
CID 174227174
(3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
CID 174227175

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 134876109) is (3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is CC(C)C#CN1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of (3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is MEELAAFWOBFYBQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H15NO2/c1-10(2)7-8-16-14-12-6-4-3-5-11(12)9-13(14)18-15(16)17/h3-6,10,13-14H,9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 241.29 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 134876109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).