(3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione

C12H19NO3 — CID 123889464

IUPAC(3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCCC1C(=O)[C@H]2CO[C@H](C(C)(C)C)N2C1=O
InChIInChI=1S/C12H19NO3/c1-5-7-9(14)8-6-16-11(12(2,3)4)13(8)10(7)15/h7-8,11H,5-6H2,1-4H3/t7?,8-,11-/m1/s1
InChIKeyYLUOMKCKLKULQA-XLQYWTITSA-N
MW225.29 g/mol
LogP1.19
Rot. Bonds1

About (3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione

(3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione (PubChem CID 123889464) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
PubChem CID123889464
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCCC1C(=O)[C@H]2CO[C@H](C(C)(C)C)N2C1=O
InChIInChI=1S/C12H19NO3/c1-5-7-9(14)8-6-16-11(12(2,3)4)13(8)10(7)15/h7-8,11H,5-6H2,1-4H3/t7?,8-,11-/m1/s1
InChIKeyYLUOMKCKLKULQA-XLQYWTITSA-N
XLogP1.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.19
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

methyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11346231
(7R,7aS)-7-Ethyl-3,3-dimethyl-hexahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414083
(6S,7aS)-6-ethyl-6-fluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414398
(6R,7aS)-6-ethyl-6-fluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414509
6-ethyl-6-fluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734626
(6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 166801089
(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
(3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 135040404
(7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 168305121
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

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The IUPAC name of (3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione (CID 123889464) is (3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione.
What is the SMILES notation for (3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The canonical SMILES for (3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione is CCC1C(=O)[C@H]2CO[C@H](C(C)(C)C)N2C1=O.
What is the InChIKey of (3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The InChIKey is YLUOMKCKLKULQA-XLQYWTITSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-7-9(14)8-6-16-11(12(2,3)4)13(8)10(7)15/h7-8,11H,5-6H2,1-4H3/t7?,8-,11-/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
(3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione has a molecular weight of 225.29 g/mol, XLogP of 1.19, 1 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-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione is sourced from PubChem (CID 123889464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).