[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone

C13H15NO4 — CID 97121021

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CC(CO)C1
InChIInChI=1S/C13H15NO4/c15-7-9-5-14(6-9)13(16)12-8-17-10-3-1-2-4-11(10)18-12/h1-4,9,12,15H,5-8H2/t12-/m0/s1
InChIKeyRUSKOIVGZHOSHM-LBPRGKRZSA-N
MW249.27 g/mol
LogP0.28
Rot. Bonds2

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone (PubChem CID 97121021) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
PubChem CID97121021
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CC(CO)C1
InChIInChI=1S/C13H15NO4/c15-7-9-5-14(6-9)13(16)12-8-17-10-3-1-2-4-11(10)18-12/h1-4,9,12,15H,5-8H2/t12-/m0/s1
InChIKeyRUSKOIVGZHOSHM-LBPRGKRZSA-N
XLogP0.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371476
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541069
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
1-(3-benzylpyrrolidin-1-yl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 154849568
2,3-dihydro-1,4-benzodioxin-3-yl-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone
CID 45038204
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2,3-dihydro-1,4-benzodioxin-3-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501581
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone (CID 97121021) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone is O=C([C@@H]1COc2ccccc2O1)N1CC(CO)C1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The InChIKey is RUSKOIVGZHOSHM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO4/c15-7-9-5-14(6-9)13(16)12-8-17-10-3-1-2-4-11(10)18-12/h1-4,9,12,15H,5-8H2/t12-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone has a molecular weight of 249.27 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 97121021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).