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

C15H17NO9 — CID 53497338

IUPACtrimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C(=O)OC)CO[C@@](C)(C(C)=O)N2C1=O
InChIInChI=1S/C15H17NO9/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/h6H2,1-5H3/t14-,15+/m0/s1
InChIKeyACMIKPYDJAZRKX-LSDHHAIUSA-N
MW355.30 g/mol
LogP-1.28
Rot. Bonds4

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

trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate (PubChem CID 53497338) has the molecular formula C15H17NO9 and a molecular weight of 355.30 g/mol. Its IUPAC name is trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate
PubChem CID53497338
Molecular FormulaC15H17NO9
Molecular Weight355.30 g/mol
Exact Mass355.09
IUPAC Nametrimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C(=O)OC)CO[C@@](C)(C(C)=O)N2C1=O
InChIInChI=1S/C15H17NO9/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/h6H2,1-5H3/t14-,15+/m0/s1
InChIKeyACMIKPYDJAZRKX-LSDHHAIUSA-N
XLogP-1.28
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate?
The IUPAC name of trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate (CID 53497338) is trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate.
What is the SMILES notation for trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate?
The canonical SMILES for trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C(=O)OC)CO[C@@](C)(C(C)=O)N2C1=O.
What is the InChIKey of trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate?
The InChIKey is ACMIKPYDJAZRKX-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H17NO9/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/h6H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate?
trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate has a molecular weight of 355.30 g/mol, XLogP of -1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3S,7aS)-3-acetyl-3-methyl-5-oxo-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate is sourced from PubChem (CID 53497338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).