methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate

C14H19NO4 — CID 115233605

IUPACmethyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
SMILESCOC(=O)C(C)(C)CNc1cc2c(cc1C)OCO2
InChIInChI=1S/C14H19NO4/c1-9-5-11-12(19-8-18-11)6-10(9)15-7-14(2,3)13(16)17-4/h5-6,15H,7-8H2,1-4H3
InChIKeyZEWPTKJGAFYXFT-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.33
Rot. Bonds4

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

methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate (PubChem CID 115233605) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
PubChem CID115233605
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
SMILESCOC(=O)C(C)(C)CNc1cc2c(cc1C)OCO2
InChIInChI=1S/C14H19NO4/c1-9-5-11-12(19-8-18-11)6-10(9)15-7-14(2,3)13(16)17-4/h5-6,15H,7-8H2,1-4H3
InChIKeyZEWPTKJGAFYXFT-UHFFFAOYSA-N
XLogP2.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115128705
methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate
CID 115247460
2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
CID 115136774
methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate
CID 115233608
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959
2-[2,2-dimethylpropyl(methyl)amino]-N-(6-methyl-1,3-benzodioxol-5-yl)acetamide
CID 154766096
2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755
2-N,2-dimethyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115222020
2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115131703
4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid
CID 115122591

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate (CID 115233605) is methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate is COC(=O)C(C)(C)CNc1cc2c(cc1C)OCO2.
What is the InChIKey of methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate?
The InChIKey is ZEWPTKJGAFYXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-5-11-12(19-8-18-11)6-10(9)15-7-14(2,3)13(16)17-4/h5-6,15H,7-8H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate?
methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate has a molecular weight of 265.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate is sourced from PubChem (CID 115233605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).