methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C10H15NO4 — CID 54762866

IUPACmethyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1C[C@@H]2COC(C)(C)N2C1=O
InChIInChI=1S/C10H15NO4/c1-10(2)11-6(5-15-10)4-7(8(11)12)9(13)14-3/h6-7H,4-5H2,1-3H3/t6-,7?/m1/s1
InChIKeyUYLCKTPXVXHHAA-ULUSZKPHSA-N
MW213.23 g/mol
LogP0.14
Rot. Bonds1

About methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 54762866) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID54762866
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1C[C@@H]2COC(C)(C)N2C1=O
InChIInChI=1S/C10H15NO4/c1-10(2)11-6(5-15-10)4-7(8(11)12)9(13)14-3/h6-7H,4-5H2,1-3H3/t6-,7?/m1/s1
InChIKeyUYLCKTPXVXHHAA-ULUSZKPHSA-N
XLogP0.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 54762866) is methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is COC(=O)C1C[C@@H]2COC(C)(C)N2C1=O.
What is the InChIKey of methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is UYLCKTPXVXHHAA-ULUSZKPHSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(2)11-6(5-15-10)4-7(8(11)12)9(13)14-3/h6-7H,4-5H2,1-3H3/t6-,7?/m1/s1.
What are the key properties of methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7aR)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 54762866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).