dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate

C13H17NO7 — CID 53497198

IUPACdimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(C(=O)OC)CO[C@@](C)(C(C)=O)N2C1=O
InChIInChI=1S/C13H17NO7/c1-7(15)12(2)14-9(16)8(10(17)19-3)5-13(14,6-21-12)11(18)20-4/h8H,5-6H2,1-4H3/t8-,12-,13-/m0/s1
InChIKeyDWVPBHCJUWLRNW-HJIKLVIJSA-N
MW299.28 g/mol
LogP-0.74
Rot. Bonds3

About dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate

dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate (PubChem CID 53497198) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
PubChem CID53497198
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Namedimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(C(=O)OC)CO[C@@](C)(C(C)=O)N2C1=O
InChIInChI=1S/C13H17NO7/c1-7(15)12(2)14-9(16)8(10(17)19-3)5-13(14,6-21-12)11(18)20-4/h8H,5-6H2,1-4H3/t8-,12-,13-/m0/s1
InChIKeyDWVPBHCJUWLRNW-HJIKLVIJSA-N
XLogP-0.74
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-O-ethyl 7a-O-methyl (3S,6R,7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 10969020
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11288295
methyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11346231
methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate
CID 53497199
trimethyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate
CID 53497337
6-O-ethyl 7a-O-methyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-7-(trifluoromethyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 53497336
(3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 59077841
methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 126625937
(3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 11140659
6-O-ethyl 7a-O-methyl 3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 21350411
dimethyl (3R,6R,7aR)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 53497339
ethyl (3R,7aR)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 56590887

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The IUPAC name of dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate (CID 53497198) is dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate.
What is the SMILES notation for dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The canonical SMILES for dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate is COC(=O)[C@H]1C[C@@]2(C(=O)OC)CO[C@@](C)(C(C)=O)N2C1=O.
What is the InChIKey of dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The InChIKey is DWVPBHCJUWLRNW-HJIKLVIJSA-N. The full InChI is InChI=1S/C13H17NO7/c1-7(15)12(2)14-9(16)8(10(17)19-3)5-13(14,6-21-12)11(18)20-4/h8H,5-6H2,1-4H3/t8-,12-,13-/m0/s1.
What are the key properties of dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate has a molecular weight of 299.28 g/mol, XLogP of -0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate is sourced from PubChem (CID 53497198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).