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

C13H13NO3 — CID 10966336

IUPAC(3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCCC(=O)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C13H13NO3/c1-2-11(15)14-12-9-6-4-3-5-8(9)7-10(12)17-13(14)16/h3-6,10,12H,2,7H2,1H3/t10-,12+/m1/s1
InChIKeyWVVFJKBCQQAYAT-PWSUYJOCSA-N
MW231.25 g/mol
LogP2.04
Rot. Bonds1

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

(3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 10966336) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID10966336
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCCC(=O)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C13H13NO3/c1-2-11(15)14-12-9-6-4-3-5-8(9)7-10(12)17-13(14)16/h3-6,10,12H,2,7H2,1H3/t10-,12+/m1/s1
InChIKeyWVVFJKBCQQAYAT-PWSUYJOCSA-N
XLogP2.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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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
N-(N,O-Isopropylidene-(2R)-hydroxy indan-(1S)-YL)-(2R)-benzyl-(4S,5)-epoxy pentanamide
CID 9907740
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-(3aR-cis)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 15145888
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
(3aR,8bS)-4,4-dimethyl-3-propanoyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-one
CID 10879798

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 10966336) is (3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is CCC(=O)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of (3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is WVVFJKBCQQAYAT-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-11(15)14-12-9-6-4-3-5-8(9)7-10(12)17-13(14)16/h3-6,10,12H,2,7H2,1H3/t10-,12+/m1/s1.
What are the key properties of (3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 231.25 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-propanoyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 10966336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).