ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride

C13H16ClF2NO5 — CID 171251884

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(OC)c2c(c1)OCO2.Cl
InChIInChI=1S/C13H15F2NO5.ClH/c1-3-19-12(17)13(14,15)11(16)7-4-8(18-2)10-9(5-7)20-6-21-10;/h4-5,11H,3,6,16H2,1-2H3;1H/t11-;/m0./s1
InChIKeyGCMUDUGZGFADDU-MERQFXBCSA-N
MW339.72 g/mol
LogP2.04
Rot. Bonds5

About ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride

ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride (PubChem CID 171251884) has the molecular formula C13H16ClF2NO5 and a molecular weight of 339.72 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride
PubChem CID171251884
Molecular FormulaC13H16ClF2NO5
Molecular Weight339.72 g/mol
Exact Mass339.07
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(OC)c2c(c1)OCO2.Cl
InChIInChI=1S/C13H15F2NO5.ClH/c1-3-19-12(17)13(14,15)11(16)7-4-8(18-2)10-9(5-7)20-6-21-10;/h4-5,11H,3,6,16H2,1-2H3;1H/t11-;/m0./s1
InChIKeyGCMUDUGZGFADDU-MERQFXBCSA-N
XLogP2.04
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.72
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 171245150
ethyl (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propanoate;hydrochloride
CID 171246116
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171247388
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
ethyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoropropanoate
CID 171248717
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171244939
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012
2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 175078994
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride (CID 171251884) is ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1cc(OC)c2c(c1)OCO2.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
The InChIKey is GCMUDUGZGFADDU-MERQFXBCSA-N. The full InChI is InChI=1S/C13H15F2NO5.ClH/c1-3-19-12(17)13(14,15)11(16)7-4-8(18-2)10-9(5-7)20-6-21-10;/h4-5,11H,3,6,16H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride has a molecular weight of 339.72 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride is sourced from PubChem (CID 171251884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).