5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one

C17H23NO3 — CID 118259004

IUPAC5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one
SMILESCC(C)(C)c1ccc2oc(=O)n(CC3CCOCC3)c2c1
InChIInChI=1S/C17H23NO3/c1-17(2,3)13-4-5-15-14(10-13)18(16(19)21-15)11-12-6-8-20-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyWNFZEGPUQVGZBP-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.32
Rot. Bonds2

About 5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one

5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one (PubChem CID 118259004) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one
PubChem CID118259004
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one
SMILESCC(C)(C)c1ccc2oc(=O)n(CC3CCOCC3)c2c1
InChIInChI=1S/C17H23NO3/c1-17(2,3)13-4-5-15-14(10-13)18(16(19)21-15)11-12-6-8-20-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyWNFZEGPUQVGZBP-UHFFFAOYSA-N
XLogP3.32
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-3-(cyclopropylmethyl)-1,3-benzoxazol-2-one
CID 118259001
5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one
CID 118259006
3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412704
5-chloro-3-(piperidin-4-ylmethyl)-1,3-benzoxazol-2-one
CID 82105315
6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one
CID 65458515
3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 154613042
5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 94552383
5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
CID 118253847
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
5-tert-butyl-1-(cyclopropylmethyl)pyridin-2-one
CID 134553560
3-ethyl-5-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357274
3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784396

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one (CID 118259004) is 5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one is CC(C)(C)c1ccc2oc(=O)n(CC3CCOCC3)c2c1.
What is the InChIKey of 5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one?
The InChIKey is WNFZEGPUQVGZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)13-4-5-15-14(10-13)18(16(19)21-15)11-12-6-8-20-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one?
5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one has a molecular weight of 289.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 118259004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).