methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate

C14H18ClNO4 — CID 23285600

IUPACmethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate
SMILESCOC(=O)C(Cc1cc2c(cc1Cl)OCO2)CN(C)C
InChIInChI=1S/C14H18ClNO4/c1-16(2)7-10(14(17)18-3)4-9-5-12-13(6-11(9)15)20-8-19-12/h5-6,10H,4,7-8H2,1-3H3
InChIKeyJQMSCMIADKRPOM-UHFFFAOYSA-N
MW299.75 g/mol
LogP1.96
Rot. Bonds5

About methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate

methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate (PubChem CID 23285600) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate
PubChem CID23285600
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Namemethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate
SMILESCOC(=O)C(Cc1cc2c(cc1Cl)OCO2)CN(C)C
InChIInChI=1S/C14H18ClNO4/c1-16(2)7-10(14(17)18-3)4-9-5-12-13(6-11(9)15)20-8-19-12/h5-6,10H,4,7-8H2,1-3H3
InChIKeyJQMSCMIADKRPOM-UHFFFAOYSA-N
XLogP1.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate?
The IUPAC name of methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate (CID 23285600) is methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate.
What is the SMILES notation for methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate?
The canonical SMILES for methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate is COC(=O)C(Cc1cc2c(cc1Cl)OCO2)CN(C)C.
What is the InChIKey of methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate?
The InChIKey is JQMSCMIADKRPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-16(2)7-10(14(17)18-3)4-9-5-12-13(6-11(9)15)20-8-19-12/h5-6,10H,4,7-8H2,1-3H3.
What are the key properties of methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate?
methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate has a molecular weight of 299.75 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(dimethylamino)propanoate is sourced from PubChem (CID 23285600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).