methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate

C17H16N2O5 — CID 2947688

IUPACmethyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C17H16N2O5/c1-22-16(20)7-9-19(15-4-2-3-8-18-15)17(21)12-5-6-13-14(10-12)24-11-23-13/h2-6,8,10H,7,9,11H2,1H3
InChIKeyXPLQGIFIVOBSPL-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.02
Rot. Bonds5

About methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate

methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate (PubChem CID 2947688) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate
PubChem CID2947688
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C17H16N2O5/c1-22-16(20)7-9-19(15-4-2-3-8-18-15)17(21)12-5-6-13-14(10-12)24-11-23-13/h2-6,8,10H,7,9,11H2,1H3
InChIKeyXPLQGIFIVOBSPL-UHFFFAOYSA-N
XLogP2.02
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate?
The IUPAC name of methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate (CID 2947688) is methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate?
The canonical SMILES for methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate is COC(=O)CCN(C(=O)c1ccc2c(c1)OCO2)c1ccccn1.
What is the InChIKey of methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate?
The InChIKey is XPLQGIFIVOBSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-22-16(20)7-9-19(15-4-2-3-8-18-15)17(21)12-5-6-13-14(10-12)24-11-23-13/h2-6,8,10H,7,9,11H2,1H3.
What are the key properties of methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate?
methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate has a molecular weight of 328.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,3-benzodioxole-5-carbonyl(pyridin-2-yl)amino]propanoate is sourced from PubChem (CID 2947688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).