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

C12H14N2O3 — CID 116872807

IUPAC3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one
SMILESCNC1(c2ccc3oc(=O)n(C)c3c2)COC1
InChIInChI=1S/C12H14N2O3/c1-13-12(6-16-7-12)8-3-4-10-9(5-8)14(2)11(15)17-10/h3-5,13H,6-7H2,1-2H3
InChIKeyFFDSCZQIKZOCNN-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.58
Rot. Bonds2

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

3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one (PubChem CID 116872807) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one
PubChem CID116872807
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one
SMILESCNC1(c2ccc3oc(=O)n(C)c3c2)COC1
InChIInChI=1S/C12H14N2O3/c1-13-12(6-16-7-12)8-3-4-10-9(5-8)14(2)11(15)17-10/h3-5,13H,6-7H2,1-2H3
InChIKeyFFDSCZQIKZOCNN-UHFFFAOYSA-N
XLogP0.58
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one
CID 116872920
5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116876549
5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one
CID 116871449
5-(1-aminocyclopropyl)-3-methyl-1,3-benzoxazol-2-one
CID 117292543
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
CID 117369870
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide
CID 116876214
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134
N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 83542954
5-(dimethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 117043635
3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
CID 134527822
N',3-dimethyl-2-oxo-1,3-benzoxazole-5-carbohydrazide
CID 116846930

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one (CID 116872807) is 3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one is CNC1(c2ccc3oc(=O)n(C)c3c2)COC1.
What is the InChIKey of 3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one?
The InChIKey is FFDSCZQIKZOCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-13-12(6-16-7-12)8-3-4-10-9(5-8)14(2)11(15)17-10/h3-5,13H,6-7H2,1-2H3.
What are the key properties of 3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one?
3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one has a molecular weight of 234.25 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 116872807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).