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

C13H17NO4 — CID 171213622

IUPACethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1cccc2c1OCCO2
InChIInChI=1S/C13H17NO4/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/t10-/m1/s1
InChIKeyLLRFQVODMNUKNE-SNVBAGLBSA-N
MW251.28 g/mol
LogP1.41
Rot. Bonds4

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

ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate (PubChem CID 171213622) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
PubChem CID171213622
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1cccc2c1OCCO2
InChIInChI=1S/C13H17NO4/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/t10-/m1/s1
InChIKeyLLRFQVODMNUKNE-SNVBAGLBSA-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 (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride
CID 171213623
(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
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
(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride
CID 171233250
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538966
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate (CID 171213622) is ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate is CCOC(=O)C[C@@H](N)c1cccc2c1OCCO2.
What is the InChIKey of ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate?
The InChIKey is LLRFQVODMNUKNE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO4/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/t10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate?
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-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 (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate is sourced from PubChem (CID 171213622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).