3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one

C14H26N2O2 — CID 59067742

IUPAC3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one
SMILESCC(C)(C)N1COC2CCN(C(C)(C)C)C2C1=O
InChIInChI=1S/C14H26N2O2/c1-13(2,3)15-8-7-10-11(15)12(17)16(9-18-10)14(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyCHQAWBQLTKEMJW-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.84
Rot. Bonds

About 3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one

3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one (PubChem CID 59067742) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one
PubChem CID59067742
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one
SMILESCC(C)(C)N1COC2CCN(C(C)(C)C)C2C1=O
InChIInChI=1S/C14H26N2O2/c1-13(2,3)15-8-7-10-11(15)12(17)16(9-18-10)14(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyCHQAWBQLTKEMJW-UHFFFAOYSA-N
XLogP1.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one?
The IUPAC name of 3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one (CID 59067742) is 3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one.
What is the SMILES notation for 3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one?
The canonical SMILES for 3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one is CC(C)(C)N1COC2CCN(C(C)(C)C)C2C1=O.
What is the InChIKey of 3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one?
The InChIKey is CHQAWBQLTKEMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-13(2,3)15-8-7-10-11(15)12(17)16(9-18-10)14(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one?
3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one has a molecular weight of 254.37 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4a,6,7,7a-tetrahydro-2H-pyrrolo[2,3-e][1,3]oxazin-4-one is sourced from PubChem (CID 59067742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).