methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride

C11H12ClF2NO4 — CID 171249009

IUPACmethyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cccc2c1OC(F)(F)O2.Cl
InChIInChI=1S/C11H11F2NO4.ClH/c1-16-9(15)5-7(14)6-3-2-4-8-10(6)18-11(12,13)17-8;/h2-4,7H,5,14H2,1H3;1H/t7-;/m1./s1
InChIKeyVQOQKOUXAQFOBQ-OGFXRTJISA-N
MW295.67 g/mol
LogP1.99
Rot. Bonds3

About methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride (PubChem CID 171249009) has the molecular formula C11H12ClF2NO4 and a molecular weight of 295.67 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride
PubChem CID171249009
Molecular FormulaC11H12ClF2NO4
Molecular Weight295.67 g/mol
Exact Mass295.04
IUPAC Namemethyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cccc2c1OC(F)(F)O2.Cl
InChIInChI=1S/C11H11F2NO4.ClH/c1-16-9(15)5-7(14)6-3-2-4-8-10(6)18-11(12,13)17-8;/h2-4,7H,5,14H2,1H3;1H/t7-;/m1./s1
InChIKeyVQOQKOUXAQFOBQ-OGFXRTJISA-N
XLogP1.99
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.67
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride (CID 171249009) is methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride is COC(=O)C[C@@H](N)c1cccc2c1OC(F)(F)O2.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride?
The InChIKey is VQOQKOUXAQFOBQ-OGFXRTJISA-N. The full InChI is InChI=1S/C11H11F2NO4.ClH/c1-16-9(15)5-7(14)6-3-2-4-8-10(6)18-11(12,13)17-8;/h2-4,7H,5,14H2,1H3;1H/t7-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride has a molecular weight of 295.67 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 171249009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).