ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate

C13H17NO4 — CID 3560607

IUPACethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
SMILESCCOC(=O)CC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-2-16-13(15)8-10(14)9-3-4-11-12(7-9)18-6-5-17-11/h3-4,7,10H,2,5-6,8,14H2,1H3
InChIKeyUPDOMKNNTODYIN-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.41
Rot. Bonds4

About ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate

ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate (PubChem CID 3560607) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
PubChem CID3560607
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
SMILESCCOC(=O)CC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-2-16-13(15)8-10(14)9-3-4-11-12(7-9)18-6-5-17-11/h3-4,7,10H,2,5-6,8,14H2,1H3
InChIKeyUPDOMKNNTODYIN-UHFFFAOYSA-N
XLogP1.41
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 60861991
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
CID 116849196
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
CID 60861818
methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 66097936
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
ethyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoropropanoate
CID 171248717
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxy)ethanamine
CID 43183932
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate?
The IUPAC name of ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate (CID 3560607) is ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate?
The canonical SMILES for ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate is CCOC(=O)CC(N)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate?
The InChIKey is UPDOMKNNTODYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-16-13(15)8-10(14)9-3-4-11-12(7-9)18-6-5-17-11/h3-4,7,10H,2,5-6,8,14H2,1H3.
What are the key properties of ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate?
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate has a molecular weight of 251.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate is sourced from PubChem (CID 3560607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).