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

C11H19NO2 — CID 57181206

IUPAC(3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)[C@H]1OC(=O)[C@]2(C)CCCN12
InChIInChI=1S/C11H19NO2/c1-10(2,3)8-12-7-5-6-11(12,4)9(13)14-8/h8H,5-7H2,1-4H3/t8-,11+/m1/s1
InChIKeyVQVJNVDGTWMQEX-KCJUWKMLSA-N
MW197.28 g/mol
LogP1.77
Rot. Bonds

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

(3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 57181206) 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-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID57181206
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)[C@H]1OC(=O)[C@]2(C)CCCN12
InChIInChI=1S/C11H19NO2/c1-10(2,3)8-12-7-5-6-11(12,4)9(13)14-8/h8H,5-7H2,1-4H3/t8-,11+/m1/s1
InChIKeyVQVJNVDGTWMQEX-KCJUWKMLSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
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 ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 57181206) is (3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)(C)[C@H]1OC(=O)[C@]2(C)CCCN12.
What is the InChIKey of (3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is VQVJNVDGTWMQEX-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H19NO2/c1-10(2,3)8-12-7-5-6-11(12,4)9(13)14-8/h8H,5-7H2,1-4H3/t8-,11+/m1/s1.
What are the key properties of (3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
(3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 57181206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).