methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate

C13H15NO5 — CID 54980166

IUPACmethyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-14(6-5-12(15)17-2)13(16)9-3-4-10-11(7-9)19-8-18-10/h3-4,7H,5-6,8H2,1-2H3
InChIKeyHAYLJISYNINKJY-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.05
Rot. Bonds4

About methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate

methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate (PubChem CID 54980166) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
PubChem CID54980166
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-14(6-5-12(15)17-2)13(16)9-3-4-10-11(7-9)19-8-18-10/h3-4,7H,5-6,8H2,1-2H3
InChIKeyHAYLJISYNINKJY-UHFFFAOYSA-N
XLogP1.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
methyl 3-[(3-chloro-4-methylbenzoyl)-methylamino]propanoate
CID 63195175
methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate
CID 112699249
N-methyl-N-(2-piperidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 110752384
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
N-methyl-N-[2-(2-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 26979272
ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate
CID 42702525
N-(1,3-benzodioxol-5-ylmethyl)-4-(methoxymethyl)-N-methylbenzamide
CID 30510128

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate?
The IUPAC name of methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate (CID 54980166) is methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate is COC(=O)CCN(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate?
The InChIKey is HAYLJISYNINKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-14(6-5-12(15)17-2)13(16)9-3-4-10-11(7-9)19-8-18-10/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate?
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate has a molecular weight of 265.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate is sourced from PubChem (CID 54980166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).