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

C15H19NO9 — CID 53497337

IUPACtrimethyl (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
SMILESCOC(=O)[C@H]1C(=O)N2[C@](C)(C(C)=O)OC[C@]2(C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C15H19NO9/c1-7(17)14(2)16-10(18)8(11(19)22-3)9(12(20)23-4)15(16,6-25-14)13(21)24-5/h8-9H,6H2,1-5H3/t8-,9+,14+,15-/m1/s1
InChIKeyGKHORILQJMCSGV-UTBFZLOTSA-N
MW357.32 g/mol
LogP-1.35
Rot. Bonds4

About 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

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 (PubChem CID 53497337) has the molecular formula C15H19NO9 and a molecular weight of 357.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrimethyl (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
PubChem CID53497337
Molecular FormulaC15H19NO9
Molecular Weight357.32 g/mol
Exact Mass357.11
IUPAC Nametrimethyl (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
SMILESCOC(=O)[C@H]1C(=O)N2[C@](C)(C(C)=O)OC[C@]2(C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C15H19NO9/c1-7(17)14(2)16-10(18)8(11(19)22-3)9(12(20)23-4)15(16,6-25-14)13(21)24-5/h8-9H,6H2,1-5H3/t8-,9+,14+,15-/m1/s1
InChIKeyGKHORILQJMCSGV-UTBFZLOTSA-N
XLogP-1.35
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C(=O)N2[C@](C)(C(C)=O)OC[C@]2(C(=O)OC)[C@@H]1C(=O)OC.
What is the InChIKey of 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?
The InChIKey is GKHORILQJMCSGV-UTBFZLOTSA-N. The full InChI is InChI=1S/C15H19NO9/c1-7(17)14(2)16-10(18)8(11(19)22-3)9(12(20)23-4)15(16,6-25-14)13(21)24-5/h8-9H,6H2,1-5H3/t8-,9+,14+,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 357.32 g/mol, XLogP of -1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53497337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).