ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate

C14H19NO4 — CID 64668381

IUPACethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
SMILESCCOC(=O)C(CC)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO4/c1-3-11(14(16)17-4-2)15-8-10-5-6-12-13(7-10)19-9-18-12/h5-7,11,15H,3-4,8-9H2,1-2H3
InChIKeyFRGOWMWZBBJVRM-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.85
Rot. Bonds6

About ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate

ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate (PubChem CID 64668381) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
PubChem CID64668381
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
SMILESCCOC(=O)C(CC)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO4/c1-3-11(14(16)17-4-2)15-8-10-5-6-12-13(7-10)19-9-18-12/h5-7,11,15H,3-4,8-9H2,1-2H3
InChIKeyFRGOWMWZBBJVRM-UHFFFAOYSA-N
XLogP1.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanoate
CID 61498261
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699
ethyl 2-[(3-methylphenyl)methylamino]butanoate
CID 64669137
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl 2-[(3-bromophenyl)methylamino]butanoate
CID 64669533
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate (CID 64668381) is ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate is CCOC(=O)C(CC)NCc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate?
The InChIKey is FRGOWMWZBBJVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-11(14(16)17-4-2)15-8-10-5-6-12-13(7-10)19-9-18-12/h5-7,11,15H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate?
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate has a molecular weight of 265.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate is sourced from PubChem (CID 64668381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).