3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one

C20H27NO3 — CID 59254762

IUPAC3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one
SMILESCOCC1CCCC2(C3CCC3)C1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C20H27NO3/c1-23-14-16-9-6-12-20(17-10-5-11-17)18(16)24-19(22)21(20)13-15-7-3-2-4-8-15/h2-4,7-8,16-18H,5-6,9-14H2,1H3
InChIKeyZIYOYJSEIKEIGL-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.99
Rot. Bonds5

About 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one

3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one (PubChem CID 59254762) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one
PubChem CID59254762
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one
SMILESCOCC1CCCC2(C3CCC3)C1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C20H27NO3/c1-23-14-16-9-6-12-20(17-10-5-11-17)18(16)24-19(22)21(20)13-15-7-3-2-4-8-15/h2-4,7-8,16-18H,5-6,9-14H2,1H3
InChIKeyZIYOYJSEIKEIGL-UHFFFAOYSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-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-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one?
The IUPAC name of 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one (CID 59254762) is 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one?
The canonical SMILES for 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one is COCC1CCCC2(C3CCC3)C1OC(=O)N2Cc1ccccc1.
What is the InChIKey of 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one?
The InChIKey is ZIYOYJSEIKEIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-23-14-16-9-6-12-20(17-10-5-11-17)18(16)24-19(22)21(20)13-15-7-3-2-4-8-15/h2-4,7-8,16-18H,5-6,9-14H2,1H3.
What are the key properties of 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one?
3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one has a molecular weight of 329.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one is sourced from PubChem (CID 59254762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).