(3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione

C11H17NO3 — CID 56590890

IUPAC(3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)(C)[C@H]1OC[C@]2(C)C(=O)CC(=O)N12
InChIInChI=1S/C11H17NO3/c1-10(2,3)9-12-8(14)5-7(13)11(12,4)6-15-9/h9H,5-6H2,1-4H3/t9-,11-/m1/s1
InChIKeyBOCKEYMHPRFZOY-MWLCHTKSSA-N
MW211.26 g/mol
LogP0.95
Rot. Bonds

About (3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione

(3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione (PubChem CID 56590890) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
PubChem CID56590890
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)(C)[C@H]1OC[C@]2(C)C(=O)CC(=O)N12
InChIInChI=1S/C11H17NO3/c1-10(2,3)9-12-8(14)5-7(13)11(12,4)6-15-9/h9H,5-6H2,1-4H3/t9-,11-/m1/s1
InChIKeyBOCKEYMHPRFZOY-MWLCHTKSSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,7aR)-3-(1,1-Dimethylethyl)dihydro-1,5-dioxo-1H,3H-pyrrolo[1,2-c]oxazole-7a(5H)-carboxaldehyde
CID 77174616
methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
(3S,7aR)-3-tert-Butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11053798
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
(3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10774302
(1R,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 23651090
(1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 135030081
ethyl (3S,7aS)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 10802912
methyl (3R,7S,7aR)-7-acetyloxy-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11033885
ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 24812574
methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11032890

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The IUPAC name of (3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione (CID 56590890) is (3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione.
What is the SMILES notation for (3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The canonical SMILES for (3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione is CC(C)(C)[C@H]1OC[C@]2(C)C(=O)CC(=O)N12.
What is the InChIKey of (3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The InChIKey is BOCKEYMHPRFZOY-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H17NO3/c1-10(2,3)9-12-8(14)5-7(13)11(12,4)6-15-9/h9H,5-6H2,1-4H3/t9-,11-/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
(3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione has a molecular weight of 211.26 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione is sourced from PubChem (CID 56590890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).