methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate

C17H15NO8 — CID 100968994

IUPACmethyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(O)c(O)c(O)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO8/c1-24-15(21)7-18(10-2-3-13-14(6-10)26-8-25-13)17(23)9-4-11(19)16(22)12(20)5-9/h2-6,19-20,22H,7-8H2,1H3
InChIKeyLTPQUCJVYTUJTI-UHFFFAOYSA-N
MW361.31 g/mol
LogP1.35
Rot. Bonds4

About methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate

methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate (PubChem CID 100968994) has the molecular formula C17H15NO8 and a molecular weight of 361.31 g/mol. Its IUPAC name is methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate
PubChem CID100968994
Molecular FormulaC17H15NO8
Molecular Weight361.31 g/mol
Exact Mass361.08
IUPAC Namemethyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(O)c(O)c(O)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO8/c1-24-15(21)7-18(10-2-3-13-14(6-10)26-8-25-13)17(23)9-4-11(19)16(22)12(20)5-9/h2-6,19-20,22H,7-8H2,1H3
InChIKeyLTPQUCJVYTUJTI-UHFFFAOYSA-N
XLogP1.35
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate
CID 100549320
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115232740
methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate
CID 139602950
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
CID 54980166
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-propylacetamide
CID 113178212
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dimethoxybenzamide
CID 4141786
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
CID 28795490
ethyl N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]carbamate
CID 113062992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate?
The IUPAC name of methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate (CID 100968994) is methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate?
The canonical SMILES for methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate is COC(=O)CN(C(=O)c1cc(O)c(O)c(O)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate?
The InChIKey is LTPQUCJVYTUJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO8/c1-24-15(21)7-18(10-2-3-13-14(6-10)26-8-25-13)17(23)9-4-11(19)16(22)12(20)5-9/h2-6,19-20,22H,7-8H2,1H3.
What are the key properties of methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate?
methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate has a molecular weight of 361.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate is sourced from PubChem (CID 100968994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).