methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate

C12H13NO5 — CID 14564794

IUPACmethyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-16-12(15)11(14)13-5-4-8-2-3-9-10(6-8)18-7-17-9/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyNSZXRQZYKLGBHJ-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.25
Rot. Bonds3

About methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate

methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate (PubChem CID 14564794) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
PubChem CID14564794
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-16-12(15)11(14)13-5-4-8-2-3-9-10(6-8)18-7-17-9/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyNSZXRQZYKLGBHJ-UHFFFAOYSA-N
XLogP0.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 94878697
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2291128
N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502994
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
CID 18159601

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate (CID 14564794) is methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate is COC(=O)C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate?
The InChIKey is NSZXRQZYKLGBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-16-12(15)11(14)13-5-4-8-2-3-9-10(6-8)18-7-17-9/h2-3,6H,4-5,7H2,1H3,(H,13,14).
What are the key properties of methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate?
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate has a molecular weight of 251.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 14564794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).