(3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C11H19NO2 — CID 55276050

IUPAC(3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCCCC[C@@H]1CO[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C11H19NO2/c1-3-4-5-9-8-14-11(2)7-6-10(13)12(9)11/h9H,3-8H2,1-2H3/t9-,11+/m1/s1
InChIKeyRQUSMRQGALKGLD-KOLCDFICSA-N
MW197.28 g/mol
LogP1.91
Rot. Bonds3

About (3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 55276050) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID55276050
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCCCC[C@@H]1CO[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C11H19NO2/c1-3-4-5-9-8-14-11(2)7-6-10(13)12(9)11/h9H,3-8H2,1-2H3/t9-,11+/m1/s1
InChIKeyRQUSMRQGALKGLD-KOLCDFICSA-N
XLogP1.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 55276050) is (3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is CCCC[C@@H]1CO[C@@]2(C)CCC(=O)N12.
What is the InChIKey of (3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is RQUSMRQGALKGLD-KOLCDFICSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-4-5-9-8-14-11(2)7-6-10(13)12(9)11/h9H,3-8H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 197.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 55276050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).