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

C14H19NO4 — CID 115128705

IUPACethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
SMILESCCOC(=O)C(C)(C)Nc1cc2c(cc1C)OCO2
InChIInChI=1S/C14H19NO4/c1-5-17-13(16)14(3,4)15-10-7-12-11(6-9(10)2)18-8-19-12/h6-7,15H,5,8H2,1-4H3
InChIKeyKMVQHMQYDDGZTG-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.48
Rot. Bonds4

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

ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate (PubChem CID 115128705) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
PubChem CID115128705
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
SMILESCCOC(=O)C(C)(C)Nc1cc2c(cc1C)OCO2
InChIInChI=1S/C14H19NO4/c1-5-17-13(16)14(3,4)15-10-7-12-11(6-9(10)2)18-8-19-12/h6-7,15H,5,8H2,1-4H3
InChIKeyKMVQHMQYDDGZTG-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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

methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115233605
2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115131703
2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115127775
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
ethyl N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 110778029
2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904
methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate
CID 115247460
ethyl 2-(2,4-difluoroanilino)-2-methylpropanoate
CID 115128672
ethyl 2-(1,3-benzodioxol-5-yloxy)-2,2-difluoroacetate
CID 66452196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate?
The IUPAC name of ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate (CID 115128705) is ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate is CCOC(=O)C(C)(C)Nc1cc2c(cc1C)OCO2.
What is the InChIKey of ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate?
The InChIKey is KMVQHMQYDDGZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-5-17-13(16)14(3,4)15-10-7-12-11(6-9(10)2)18-8-19-12/h6-7,15H,5,8H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate?
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate has a molecular weight of 265.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate is sourced from PubChem (CID 115128705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).