5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one

C13H16N2O3 — CID 116869696

IUPAC5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one
SMILESCNCCC1(c2ccc3oc(=O)[nH]c3c2)COC1
InChIInChI=1S/C13H16N2O3/c1-14-5-4-13(7-17-8-13)9-2-3-11-10(6-9)15-12(16)18-11/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyWFWLGLXUROEJJS-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.00
Rot. Bonds4

About 5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one

5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 116869696) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one
PubChem CID116869696
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one
SMILESCNCCC1(c2ccc3oc(=O)[nH]c3c2)COC1
InChIInChI=1S/C13H16N2O3/c1-14-5-4-13(7-17-8-13)9-2-3-11-10(6-9)15-12(16)18-11/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyWFWLGLXUROEJJS-UHFFFAOYSA-N
XLogP1.00
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871718
3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116871960
5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116870011
2-[3-(3,4-dimethylphenyl)oxetan-3-yl]-N-methylethanamine
CID 116869633
5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116875894
2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116872084
2-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]-N-methylethanamine
CID 116869656
5-[1-(hydroxymethyl)-2,2-dimethylcyclopropyl]-3H-1,3-benzoxazol-2-one
CID 116842709
5-[3-(3-aminocyclobutyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871347
5-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 115196207
2-[3-(3,4-dihydro-2H-chromen-6-yl)oxetan-3-yl]-N-methylethanamine
CID 116869677
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one (CID 116869696) is 5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one is CNCCC1(c2ccc3oc(=O)[nH]c3c2)COC1.
What is the InChIKey of 5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WFWLGLXUROEJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14-5-4-13(7-17-8-13)9-2-3-11-10(6-9)15-12(16)18-11/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116869696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).