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

C11H19NO2 — CID 14309608

IUPAC(3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)(C)[C@@H]1CO[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C11H19NO2/c1-10(2,3)8-7-14-11(4)6-5-9(13)12(8)11/h8H,5-7H2,1-4H3/t8-,11-/m0/s1
InChIKeyNQLRBULCEPSHJH-KWQFWETISA-N
MW197.28 g/mol
LogP1.77
Rot. Bonds

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

(3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 14309608) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID14309608
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)(C)[C@@H]1CO[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C11H19NO2/c1-10(2,3)8-7-14-11(4)6-5-9(13)12(8)11/h8H,5-7H2,1-4H3/t8-,11-/m0/s1
InChIKeyNQLRBULCEPSHJH-KWQFWETISA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 14309608) is (3R,7aS)-3-tert-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-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is CC(C)(C)[C@@H]1CO[C@@]2(C)CCC(=O)N12.
What is the InChIKey of (3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is NQLRBULCEPSHJH-KWQFWETISA-N. The full InChI is InChI=1S/C11H19NO2/c1-10(2,3)8-7-14-11(4)6-5-9(13)12(8)11/h8H,5-7H2,1-4H3/t8-,11-/m0/s1.
What are the key properties of (3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3R,7aS)-3-tert-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 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 14309608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).