[7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone

C22H24N2O5 — CID 178063740

IUPAC[7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone
SMILESCON=C1CC(CO)N(C(=O)c2ccc(-c3cccc(C)c3C)c3c2OCO3)C1
InChIInChI=1S/C22H24N2O5/c1-13-5-4-6-17(14(13)2)18-7-8-19(21-20(18)28-12-29-21)22(26)24-10-15(23-27-3)9-16(24)11-25/h4-8,16,25H,9-12H2,1-3H3
InChIKeySBNDNLAWJZUVPY-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.91
Rot. Bonds4

About [7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone

[7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone (PubChem CID 178063740) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone
PubChem CID178063740
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone
SMILESCON=C1CC(CO)N(C(=O)c2ccc(-c3cccc(C)c3C)c3c2OCO3)C1
InChIInChI=1S/C22H24N2O5/c1-13-5-4-6-17(14(13)2)18-7-8-19(21-20(18)28-12-29-21)22(26)24-10-15(23-27-3)9-16(24)11-25/h4-8,16,25H,9-12H2,1-3H3
InChIKeySBNDNLAWJZUVPY-UHFFFAOYSA-N
XLogP2.91
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone?
The IUPAC name of [7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone (CID 178063740) is [7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone.
What is the SMILES notation for [7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone?
The canonical SMILES for [7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone is CON=C1CC(CO)N(C(=O)c2ccc(-c3cccc(C)c3C)c3c2OCO3)C1.
What is the InChIKey of [7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone?
The InChIKey is SBNDNLAWJZUVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13-5-4-6-17(14(13)2)18-7-8-19(21-20(18)28-12-29-21)22(26)24-10-15(23-27-3)9-16(24)11-25/h4-8,16,25H,9-12H2,1-3H3.
What are the key properties of [7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone?
[7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone has a molecular weight of 396.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,3-dimethylphenyl)-1,3-benzodioxol-4-yl]-[2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]methanone is sourced from PubChem (CID 178063740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).