ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate

C14H19NO4 — CID 167724083

IUPACethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
SMILESCCOC(=O)CNC(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO4/c1-3-17-14(16)8-15-10(2)6-11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10,15H,3,6,8-9H2,1-2H3
InChIKeyILRCFXHBVNWBME-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.50
Rot. Bonds6

About ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate

ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate (PubChem CID 167724083) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
PubChem CID167724083
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
SMILESCCOC(=O)CNC(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO4/c1-3-17-14(16)8-15-10(2)6-11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10,15H,3,6,8-9H2,1-2H3
InChIKeyILRCFXHBVNWBME-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293
N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride
CID 52997945
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
CID 62027413
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetate
CID 115257414

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate (CID 167724083) is ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate is CCOC(=O)CNC(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate?
The InChIKey is ILRCFXHBVNWBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-17-14(16)8-15-10(2)6-11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10,15H,3,6,8-9H2,1-2H3.
What are the key properties of ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate?
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate has a molecular weight of 265.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate is sourced from PubChem (CID 167724083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).