ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate

C13H16ClNO4 — CID 93294681

IUPACethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H16ClNO4/c1-2-17-12(16)7-10(15)8-5-9(14)13-11(6-8)18-3-4-19-13/h5-6,10H,2-4,7,15H2,1H3/t10-/m0/s1
InChIKeyAAUIMUSYNRAGFB-JTQLQIEISA-N
MW285.73 g/mol
LogP2.06
Rot. Bonds4

About ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate

ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate (PubChem CID 93294681) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
PubChem CID93294681
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Nameethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H16ClNO4/c1-2-17-12(16)7-10(15)8-5-9(14)13-11(6-8)18-3-4-19-13/h5-6,10H,2-4,7,15H2,1H3/t10-/m0/s1
InChIKeyAAUIMUSYNRAGFB-JTQLQIEISA-N
XLogP2.06
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
CID 64542018
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
CID 62395599
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
CID 79366550
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propylamino)acetate
CID 60795378
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid
CID 64528758
ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878732

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate (CID 93294681) is ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate is CCOC(=O)C[C@H](N)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
The InChIKey is AAUIMUSYNRAGFB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-2-17-12(16)7-10(15)8-5-9(14)13-11(6-8)18-3-4-19-13/h5-6,10H,2-4,7,15H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate has a molecular weight of 285.73 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate is sourced from PubChem (CID 93294681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).