methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate

C15H15NO5 — CID 101335070

IUPACmethyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)N1C(=O)O[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C15H15NO5/c1-8(14(18)20-2)13(17)16-12-10-6-4-3-5-9(10)7-11(12)21-15(16)19/h3-6,8,11-12H,7H2,1-2H3/t8?,11-,12+/m0/s1
InChIKeyXIAKNJGZFAWVAE-DAPPQGSGSA-N
MW289.29 g/mol
LogP1.44
Rot. Bonds2

About methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate

methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate (PubChem CID 101335070) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate
PubChem CID101335070
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namemethyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)N1C(=O)O[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C15H15NO5/c1-8(14(18)20-2)13(17)16-12-10-6-4-3-5-9(10)7-11(12)21-15(16)19/h3-6,8,11-12H,7H2,1-2H3/t8?,11-,12+/m0/s1
InChIKeyXIAKNJGZFAWVAE-DAPPQGSGSA-N
XLogP1.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate with MolForge

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Related Compounds

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-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 10981243
(2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one
CID 10990693
(3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 11245023
(3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 11380194
(3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 101247330
methyl 2-methyl-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propanoate
CID 101335071
(3aR,8bS)-1-cyclopropyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 102153160
(3aR,8bS)-1-(3-methylbut-1-ynyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 134876109

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate?
The IUPAC name of 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) is methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate is COC(=O)C(C)C(=O)N1C(=O)O[C@H]2Cc3ccccc3[C@H]21.
What is the InChIKey of methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate?
The InChIKey is XIAKNJGZFAWVAE-DAPPQGSGSA-N. The full InChI is InChI=1S/C15H15NO5/c1-8(14(18)20-2)13(17)16-12-10-6-4-3-5-9(10)7-11(12)21-15(16)19/h3-6,8,11-12H,7H2,1-2H3/t8?,11-,12+/m0/s1.
What are the key properties of methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate?
methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate has a molecular weight of 289.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 101335070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).