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

C9H15NO2 — CID 118414533

IUPAC(7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@@H]1CC(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C9H15NO2/c1-6-4-8(11)10-7(6)5-12-9(10,2)3/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyNECFLFBYLZWOOT-RNFRBKRXSA-N
MW169.22 g/mol
LogP0.99
Rot. Bonds

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

(7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414533) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414533
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@@H]1CC(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C9H15NO2/c1-6-4-8(11)10-7(6)5-12-9(10,2)3/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyNECFLFBYLZWOOT-RNFRBKRXSA-N
XLogP0.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414533) is (7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is C[C@@H]1CC(=O)N2[C@@H]1COC2(C)C.
What is the InChIKey of (7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is NECFLFBYLZWOOT-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-4-8(11)10-7(6)5-12-9(10,2)3/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of (7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 169.22 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).