2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol

C18H22N2O5 — CID 138990899

IUPAC2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1cc(CC2(NCc3ccc4c(c3)OCO4)COC2)no1
InChIInChI=1S/C18H22N2O5/c1-17(2,21)16-6-13(20-25-16)7-18(9-22-10-18)19-8-12-3-4-14-15(5-12)24-11-23-14/h3-6,19,21H,7-11H2,1-2H3
InChIKeyXSOCPGHQRNOBCC-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.73
Rot. Bonds6

About 2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol

2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol (PubChem CID 138990899) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol
PubChem CID138990899
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1cc(CC2(NCc3ccc4c(c3)OCO4)COC2)no1
InChIInChI=1S/C18H22N2O5/c1-17(2,21)16-6-13(20-25-16)7-18(9-22-10-18)19-8-12-3-4-14-15(5-12)24-11-23-14/h3-6,19,21H,7-11H2,1-2H3
InChIKeyXSOCPGHQRNOBCC-UHFFFAOYSA-N
XLogP1.73
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol with MolForge

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Related Compounds

[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
CID 56775840
2-[3-[[3-(oxan-4-ylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol
CID 56775524
1-(1,3-benzodioxol-5-yl)-N-[(3-ethyloxetan-3-yl)methyl]methanamine
CID 71853567
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65107806
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine
CID 56775490
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol?
The IUPAC name of 2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol (CID 138990899) is 2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol is CC(C)(O)c1cc(CC2(NCc3ccc4c(c3)OCO4)COC2)no1.
What is the InChIKey of 2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol?
The InChIKey is XSOCPGHQRNOBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-17(2,21)16-6-13(20-25-16)7-18(9-22-10-18)19-8-12-3-4-14-15(5-12)24-11-23-14/h3-6,19,21H,7-11H2,1-2H3.
What are the key properties of 2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol?
2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol has a molecular weight of 346.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol is sourced from PubChem (CID 138990899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).