methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate

C15H21NO4 — CID 60786356

IUPACmethyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate
SMILESCCNC(C)(CCc1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C15H21NO4/c1-4-16-15(2,14(17)18-3)8-7-11-5-6-12-13(9-11)20-10-19-12/h5-6,9,16H,4,7-8,10H2,1-3H3
InChIKeyCQAUBSPZLVKUFU-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.89
Rot. Bonds6

About methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate

methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate (PubChem CID 60786356) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate
PubChem CID60786356
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate
SMILESCCNC(C)(CCc1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C15H21NO4/c1-4-16-15(2,14(17)18-3)8-7-11-5-6-12-13(9-11)20-10-19-12/h5-6,9,16H,4,7-8,10H2,1-3H3
InChIKeyCQAUBSPZLVKUFU-UHFFFAOYSA-N
XLogP1.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate
CID 104644435
4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile
CID 62542221
4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol
CID 61050198
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
CID 62066747
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 174453233
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111380547

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate (CID 60786356) is methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate is CCNC(C)(CCc1ccc2c(c1)OCO2)C(=O)OC.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate?
The InChIKey is CQAUBSPZLVKUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-16-15(2,14(17)18-3)8-7-11-5-6-12-13(9-11)20-10-19-12/h5-6,9,16H,4,7-8,10H2,1-3H3.
What are the key properties of methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate?
methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate has a molecular weight of 279.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate is sourced from PubChem (CID 60786356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).