3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one

C11H19N3O2 — CID 18685092

IUPAC3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESC/N=C/CC12CN(C)CCC1OC(=O)N2C
InChIInChI=1S/C11H19N3O2/c1-12-6-5-11-8-13(2)7-4-9(11)16-10(15)14(11)3/h6,9H,4-5,7-8H2,1-3H3/b12-6+
InChIKeyQPXKZNMAIURPOG-WUXMJOGZSA-N
MW225.29 g/mol
LogP0.60
Rot. Bonds2

About 3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one

3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one (PubChem CID 18685092) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
PubChem CID18685092
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESC/N=C/CC12CN(C)CCC1OC(=O)N2C
InChIInChI=1S/C11H19N3O2/c1-12-6-5-11-8-13(2)7-4-9(11)16-10(15)14(11)3/h6,9H,4-5,7-8H2,1-3H3/b12-6+
InChIKeyQPXKZNMAIURPOG-WUXMJOGZSA-N
XLogP0.60
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The IUPAC name of 3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one (CID 18685092) is 3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The canonical SMILES for 3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is C/N=C/CC12CN(C)CCC1OC(=O)N2C.
What is the InChIKey of 3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The InChIKey is QPXKZNMAIURPOG-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-12-6-5-11-8-13(2)7-4-9(11)16-10(15)14(11)3/h6,9H,4-5,7-8H2,1-3H3/b12-6+.
What are the key properties of 3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one has a molecular weight of 225.29 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-3a-(2-methyliminoethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is sourced from PubChem (CID 18685092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).