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

C11H19NO3 — CID 121419683

IUPAC(3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)(C)[C@H]1OC(O)[C@]2(C)CCC(=O)N12
InChIInChI=1S/C11H19NO3/c1-10(2,3)8-12-7(13)5-6-11(12,4)9(14)15-8/h8-9,14H,5-6H2,1-4H3/t8-,9?,11+/m1/s1
InChIKeyQKWMMLMQQODYIC-RTVRGBPTSA-N
MW213.28 g/mol
LogP1.09
Rot. Bonds

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

(3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 121419683) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID121419683
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)(C)[C@H]1OC(O)[C@]2(C)CCC(=O)N12
InChIInChI=1S/C11H19NO3/c1-10(2,3)8-12-7(13)5-6-11(12,4)9(14)15-8/h8-9,14H,5-6H2,1-4H3/t8-,9?,11+/m1/s1
InChIKeyQKWMMLMQQODYIC-RTVRGBPTSA-N
XLogP1.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 121419683) is (3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)(C)[C@H]1OC(O)[C@]2(C)CCC(=O)N12.
What is the InChIKey of (3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is QKWMMLMQQODYIC-RTVRGBPTSA-N. The full InChI is InChI=1S/C11H19NO3/c1-10(2,3)8-12-7(13)5-6-11(12,4)9(14)15-8/h8-9,14H,5-6H2,1-4H3/t8-,9?,11+/m1/s1.
What are the key properties of (3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 213.28 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-tert-butyl-1-hydroxy-7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 121419683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).