ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate

C15H16N2O5 — CID 138973973

IUPACethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(C)C(=O)[C@H]2ON1c1ccccc1
InChIInChI=1S/C15H16N2O5/c1-3-21-15(20)11-10-12(14(19)16(2)13(10)18)22-17(11)9-7-5-4-6-8-9/h4-8,10-12H,3H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyFPYOWZYJNHIJTN-UTUOFQBUSA-N
MW304.30 g/mol
LogP0.35
Rot. Bonds3

About ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate

ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate (PubChem CID 138973973) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
PubChem CID138973973
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Nameethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(C)C(=O)[C@H]2ON1c1ccccc1
InChIInChI=1S/C15H16N2O5/c1-3-21-15(20)11-10-12(14(19)16(2)13(10)18)22-17(11)9-7-5-4-6-8-9/h4-8,10-12H,3H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyFPYOWZYJNHIJTN-UTUOFQBUSA-N
XLogP0.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate with MolForge

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Related Compounds

2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide
CID 139232384
(3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7013592
(3R,3aS,6aS)-5-methyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6589521
5-methyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 646715
ethyl (3R,5R)-3-amino-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 139232497
ethyl (3aR,4R,6R,6aS)-6-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-4-carboxylate
CID 135008945
diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265
ethyl 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
CID 23270968
ethyl 4-oxo-1-phenyl-3-phenylmethoxyazetidine-2-carboxylate
CID 102569820
ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate
CID 10707588
ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate
CID 56925303
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CID 15761716

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate (CID 138973973) is ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N(C)C(=O)[C@H]2ON1c1ccccc1.
What is the InChIKey of ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The InChIKey is FPYOWZYJNHIJTN-UTUOFQBUSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-3-21-15(20)11-10-12(14(19)16(2)13(10)18)22-17(11)9-7-5-4-6-8-9/h4-8,10-12H,3H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate has a molecular weight of 304.30 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 138973973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).