methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride

C11H12ClNO5 — CID 139769422

IUPACmethyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
SMILESCOC(=O)CNC(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C11H11NO5.ClH/c1-15-10(13)5-12-11(14)7-2-3-8-9(4-7)17-6-16-8;/h2-4H,5-6H2,1H3,(H,12,14);1H
InChIKeyMDEJJMZTSKUGNQ-UHFFFAOYSA-N
MW273.67 g/mol
LogP0.74
Rot. Bonds3

About methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride

methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride (PubChem CID 139769422) has the molecular formula C11H12ClNO5 and a molecular weight of 273.67 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
PubChem CID139769422
Molecular FormulaC11H12ClNO5
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Namemethyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
SMILESCOC(=O)CNC(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C11H11NO5.ClH/c1-15-10(13)5-12-11(14)7-2-3-8-9(4-7)17-6-16-8;/h2-4H,5-6H2,1H3,(H,12,14);1H
InChIKeyMDEJJMZTSKUGNQ-UHFFFAOYSA-N
XLogP0.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883151
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883249
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
CID 120513618
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 27928656
[2-(3-methylbutylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883172

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride?
The IUPAC name of methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride (CID 139769422) is methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride?
The canonical SMILES for methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride is COC(=O)CNC(=O)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride?
The InChIKey is MDEJJMZTSKUGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5.ClH/c1-15-10(13)5-12-11(14)7-2-3-8-9(4-7)17-6-16-8;/h2-4H,5-6H2,1H3,(H,12,14);1H.
What are the key properties of methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride?
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride has a molecular weight of 273.67 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride is sourced from PubChem (CID 139769422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).