ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride

C10H14ClF2NO3 — CID 171250473

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(C)o1.Cl
InChIInChI=1S/C10H13F2NO3.ClH/c1-3-15-9(14)10(11,12)8(13)7-5-4-6(2)16-7;/h4-5,8H,3,13H2,1-2H3;1H/t8-;/m0./s1
InChIKeyCOOJNWRKCMYGSD-QRPNPIFTSA-N
MW269.67 g/mol
LogP2.21
Rot. Bonds4

About ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride

ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride (PubChem CID 171250473) has the molecular formula C10H14ClF2NO3 and a molecular weight of 269.67 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride
PubChem CID171250473
Molecular FormulaC10H14ClF2NO3
Molecular Weight269.67 g/mol
Exact Mass269.06
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(C)o1.Cl
InChIInChI=1S/C10H13F2NO3.ClH/c1-3-15-9(14)10(11,12)8(13)7-5-4-6(2)16-7;/h4-5,8H,3,13H2,1-2H3;1H/t8-;/m0./s1
InChIKeyCOOJNWRKCMYGSD-QRPNPIFTSA-N
XLogP2.21
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.67
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(5-chlorofuran-2-yl)-2,2-difluoropropanoate;hydrochloride
CID 171244142
ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate
CID 171246277
ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride
CID 171243740
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride
CID 171250552
ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 171251286

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride (CID 171250473) is ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(C)o1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride?
The InChIKey is COOJNWRKCMYGSD-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H13F2NO3.ClH/c1-3-15-9(14)10(11,12)8(13)7-5-4-6(2)16-7;/h4-5,8H,3,13H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride has a molecular weight of 269.67 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 171250473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).