ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride

C13H18ClNO4 — CID 171213623

IUPACethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cccc2c1OCCO2.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-2-16-12(15)8-10(14)9-4-3-5-11-13(9)18-7-6-17-11;/h3-5,10H,2,6-8,14H2,1H3;1H/t10-;/m1./s1
InChIKeyFHYKPOANVQNURS-HNCPQSOCSA-N
MW287.74 g/mol
LogP1.83
Rot. Bonds4

About ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride

ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride (PubChem CID 171213623) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride
PubChem CID171213623
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Nameethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cccc2c1OCCO2.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-2-16-12(15)8-10(14)9-4-3-5-11-13(9)18-7-6-17-11;/h3-5,10H,2,6-8,14H2,1H3;1H/t10-;/m1./s1
InChIKeyFHYKPOANVQNURS-HNCPQSOCSA-N
XLogP1.83
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine
CID 131323428
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate
CID 97168065
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride
CID 171233250
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyethanol
CID 105111843
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538966

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride (CID 171213623) is ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride is CCOC(=O)C[C@@H](N)c1cccc2c1OCCO2.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride?
The InChIKey is FHYKPOANVQNURS-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H17NO4.ClH/c1-2-16-12(15)8-10(14)9-4-3-5-11-13(9)18-7-6-17-11;/h3-5,10H,2,6-8,14H2,1H3;1H/t10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride?
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride has a molecular weight of 287.74 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride is sourced from PubChem (CID 171213623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).