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

C11H17NO3 — CID 135030081

IUPAC(1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESC[C@@H]1O[C@H](C(C)(C)C)N2C(=O)CC(=O)[C@@H]12
InChIInChI=1S/C11H17NO3/c1-6-9-7(13)5-8(14)12(9)10(15-6)11(2,3)4/h6,9-10H,5H2,1-4H3/t6-,9+,10+/m0/s1
InChIKeyUQDOUVWLYRCVEP-WQGWLQIFSA-N
MW211.26 g/mol
LogP0.95
Rot. Bonds

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

(1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione (PubChem CID 135030081) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione.

Molecular Properties

Compound Name(1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
PubChem CID135030081
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESC[C@@H]1O[C@H](C(C)(C)C)N2C(=O)CC(=O)[C@@H]12
InChIInChI=1S/C11H17NO3/c1-6-9-7(13)5-8(14)12(9)10(15-6)11(2,3)4/h6,9-10H,5H2,1-4H3/t6-,9+,10+/m0/s1
InChIKeyUQDOUVWLYRCVEP-WQGWLQIFSA-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'}

Analyze (1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione with MolForge

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Related Compounds

(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
(1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029737
7-Ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione
CID 54230882
(3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 123889464
(1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123983154
(7aR)-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 126625936
(3R,7aR)-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 56590890
methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 102382716
methyl (1R,3R,7aR)-3-tert-butyl-1,6-dimethyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 102382717

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The IUPAC name of (1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione (CID 135030081) is (1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione.
What is the SMILES notation for (1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The canonical SMILES for (1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione is C[C@@H]1O[C@H](C(C)(C)C)N2C(=O)CC(=O)[C@@H]12.
What is the InChIKey of (1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The InChIKey is UQDOUVWLYRCVEP-WQGWLQIFSA-N. The full InChI is InChI=1S/C11H17NO3/c1-6-9-7(13)5-8(14)12(9)10(15-6)11(2,3)4/h6,9-10H,5H2,1-4H3/t6-,9+,10+/m0/s1.
What are the key properties of (1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
(1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[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 (1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione is sourced from PubChem (CID 135030081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).