4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid

C19H24N2O9 — CID 90485935

IUPAC4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid
SMILESCOc1cc(CC2CC(CN3CCOCC3)=NO2)cc2c1OCO2.O=C(O)C(=O)O
InChIInChI=1S/C17H22N2O5.C2H2O4/c1-20-15-7-12(8-16-17(15)23-11-22-16)6-14-9-13(18-24-14)10-19-2-4-21-5-3-19;3-1(4)2(5)6/h7-8,14H,2-6,9-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyVXUCCBDPKNDGRX-UHFFFAOYSA-N
MW424.41 g/mol
LogP0.60
Rot. Bonds5

About 4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid

4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid (PubChem CID 90485935) has the molecular formula C19H24N2O9 and a molecular weight of 424.41 g/mol. Its IUPAC name is 4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid
PubChem CID90485935
Molecular FormulaC19H24N2O9
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid
SMILESCOc1cc(CC2CC(CN3CCOCC3)=NO2)cc2c1OCO2.O=C(O)C(=O)O
InChIInChI=1S/C17H22N2O5.C2H2O4/c1-20-15-7-12(8-16-17(15)23-11-22-16)6-14-9-13(18-24-14)10-19-2-4-21-5-3-19;3-1(4)2(5)6/h7-8,14H,2-6,9-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyVXUCCBDPKNDGRX-UHFFFAOYSA-N
XLogP0.60
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid
CID 163330836
(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 42587504
N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 90485918
bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid
CID 163330831
1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 51689207
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
CID 26416713
(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 42586988
bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid
CID 163330821
8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72923481
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
CID 26416784
(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 10966911

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid?
The IUPAC name of 4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid (CID 90485935) is 4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid?
The canonical SMILES for 4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid is COc1cc(CC2CC(CN3CCOCC3)=NO2)cc2c1OCO2.O=C(O)C(=O)O.
What is the InChIKey of 4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid?
The InChIKey is VXUCCBDPKNDGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5.C2H2O4/c1-20-15-7-12(8-16-17(15)23-11-22-16)6-14-9-13(18-24-14)10-19-2-4-21-5-3-19;3-1(4)2(5)6/h7-8,14H,2-6,9-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid?
4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid has a molecular weight of 424.41 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid is sourced from PubChem (CID 90485935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).