ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate

C13H17NO4 — CID 60785863

IUPACethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
SMILESCCNC(C(=O)OCC)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-3-14-12(13(15)16-4-2)9-5-6-10-11(7-9)18-8-17-10/h5-7,12,14H,3-4,8H2,1-2H3
InChIKeyGGGMWCJSBYULDS-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.63
Rot. Bonds5

About ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate

ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate (PubChem CID 60785863) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
PubChem CID60785863
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
SMILESCCNC(C(=O)OCC)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-3-14-12(13(15)16-4-2)9-5-6-10-11(7-9)18-8-17-10/h5-7,12,14H,3-4,8H2,1-2H3
InChIKeyGGGMWCJSBYULDS-UHFFFAOYSA-N
XLogP1.63
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
CID 11810487
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
CID 62541216
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid
CID 142247607
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate
CID 19363908
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
CID 61002196
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate
CID 62365467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate (CID 60785863) is ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate is CCNC(C(=O)OCC)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate?
The InChIKey is GGGMWCJSBYULDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-14-12(13(15)16-4-2)9-5-6-10-11(7-9)18-8-17-10/h5-7,12,14H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate?
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate has a molecular weight of 251.28 g/mol, XLogP of 1.63, 5 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-yl)-2-(ethylamino)acetate is sourced from PubChem (CID 60785863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).