3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid

C14H21NO6 — CID 70034528

IUPAC3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
SMILESCOC(=O)C12COC(C(C)(C)C)N1C(=O)C(C)(C(=O)O)C2
InChIInChI=1S/C14H21NO6/c1-12(2,3)9-15-8(16)13(4,10(17)18)6-14(15,7-21-9)11(19)20-5/h9H,6-7H2,1-5H3,(H,17,18)
InChIKeyZXWSZTABOPMPBU-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.62
Rot. Bonds2

About 3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid

3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid (PubChem CID 70034528) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
PubChem CID70034528
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
SMILESCOC(=O)C12COC(C(C)(C)C)N1C(=O)C(C)(C(=O)O)C2
InChIInChI=1S/C14H21NO6/c1-12(2,3)9-15-8(16)13(4,10(17)18)6-14(15,7-21-9)11(19)20-5/h9H,6-7H2,1-5H3,(H,17,18)
InChIKeyZXWSZTABOPMPBU-UHFFFAOYSA-N
XLogP0.62
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The IUPAC name of 3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid (CID 70034528) is 3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for 3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid is COC(=O)C12COC(C(C)(C)C)N1C(=O)C(C)(C(=O)O)C2.
What is the InChIKey of 3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The InChIKey is ZXWSZTABOPMPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-12(2,3)9-15-8(16)13(4,10(17)18)6-14(15,7-21-9)11(19)20-5/h9H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 70034528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).