methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate

C17H17NO4 — CID 82344699

IUPACmethyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
SMILESCOC(=O)C(NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H17NO4/c1-20-17(19)16(13-5-3-2-4-6-13)18-10-12-7-8-14-15(9-12)22-11-21-14/h2-9,16,18H,10-11H2,1H3
InChIKeyOBXMDLLBBBNJEY-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.42
Rot. Bonds5

About methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate

methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate (PubChem CID 82344699) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
PubChem CID82344699
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
SMILESCOC(=O)C(NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H17NO4/c1-20-17(19)16(13-5-3-2-4-6-13)18-10-12-7-8-14-15(9-12)22-11-21-14/h2-9,16,18H,10-11H2,1H3
InChIKeyOBXMDLLBBBNJEY-UHFFFAOYSA-N
XLogP2.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate
CID 95152788
2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-2-phenylacetamide
CID 18097364
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-2-phenylacetamide
CID 2412890
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41143433
2-(1,3-benzodioxol-5-ylmethylamino)-2-(2-methylphenyl)acetic acid
CID 84750415
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 94878697
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate (CID 82344699) is methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate is COC(=O)C(NCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate?
The InChIKey is OBXMDLLBBBNJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-17(19)16(13-5-3-2-4-6-13)18-10-12-7-8-14-15(9-12)22-11-21-14/h2-9,16,18H,10-11H2,1H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate?
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate has a molecular weight of 299.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate is sourced from PubChem (CID 82344699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).