methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate

C13H17NO5 — CID 113480937

IUPACmethyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C(CN)Cc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C13H17NO5/c1-16-10-4-8(3-9(6-14)13(15)17-2)5-11-12(10)19-7-18-11/h4-5,9H,3,6-7,14H2,1-2H3
InChIKeyTZFADEYAKXYGCD-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.71
Rot. Bonds5

About methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate

methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate (PubChem CID 113480937) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
PubChem CID113480937
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C(CN)Cc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C13H17NO5/c1-16-10-4-8(3-9(6-14)13(15)17-2)5-11-12(10)19-7-18-11/h4-5,9H,3,6-7,14H2,1-2H3
InChIKeyTZFADEYAKXYGCD-UHFFFAOYSA-N
XLogP0.71
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate (CID 113480937) is methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate is COC(=O)C(CN)Cc1cc(OC)c2c(c1)OCO2.
What is the InChIKey of methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?
The InChIKey is TZFADEYAKXYGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-16-10-4-8(3-9(6-14)13(15)17-2)5-11-12(10)19-7-18-11/h4-5,9H,3,6-7,14H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?
methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 267.28 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 113480937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).