(7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole

C11H19NO — CID 139386201

IUPAC(7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
SMILESC=C1C[C@@H](CC)[C@H]2COC(C)(C)N12
InChIInChI=1S/C11H19NO/c1-5-9-6-8(2)12-10(9)7-13-11(12,3)4/h9-10H,2,5-7H2,1,3-4H3/t9-,10-/m1/s1
InChIKeyCMVKNQKUHQYEIQ-NXEZZACHSA-N
MW181.28 g/mol
LogP2.37
Rot. Bonds1

About (7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole

(7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole (PubChem CID 139386201) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
PubChem CID139386201
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
SMILESC=C1C[C@@H](CC)[C@H]2COC(C)(C)N12
InChIInChI=1S/C11H19NO/c1-5-9-6-8(2)12-10(9)7-13-11(12,3)4/h9-10H,2,5-7H2,1,3-4H3/t9-,10-/m1/s1
InChIKeyCMVKNQKUHQYEIQ-NXEZZACHSA-N
XLogP2.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole (CID 139386201) is (7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole is C=C1C[C@@H](CC)[C@H]2COC(C)(C)N12.
What is the InChIKey of (7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
The InChIKey is CMVKNQKUHQYEIQ-NXEZZACHSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-9-6-8(2)12-10(9)7-13-11(12,3)4/h9-10H,2,5-7H2,1,3-4H3/t9-,10-/m1/s1.
What are the key properties of (7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole?
(7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole has a molecular weight of 181.28 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 139386201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).