ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride

C11H15ClF2N2O2 — CID 171249987

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cccc(C)n1.Cl
InChIInChI=1S/C11H14F2N2O2.ClH/c1-3-17-10(16)11(12,13)9(14)8-6-4-5-7(2)15-8;/h4-6,9H,3,14H2,1-2H3;1H/t9-;/m0./s1
InChIKeyHRPVLSWBVJEDTF-FVGYRXGTSA-N
MW280.70 g/mol
LogP2.01
Rot. Bonds4

About ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride (PubChem CID 171249987) has the molecular formula C11H15ClF2N2O2 and a molecular weight of 280.70 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride
PubChem CID171249987
Molecular FormulaC11H15ClF2N2O2
Molecular Weight280.70 g/mol
Exact Mass280.08
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cccc(C)n1.Cl
InChIInChI=1S/C11H14F2N2O2.ClH/c1-3-17-10(16)11(12,13)9(14)8-6-4-5-7(2)15-8;/h4-6,9H,3,14H2,1-2H3;1H/t9-;/m0./s1
InChIKeyHRPVLSWBVJEDTF-FVGYRXGTSA-N
XLogP2.01
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride
CID 171243263
(1R)-2,2,2-trifluoro-1-(6-methyl-2-pyridinyl)ethanamine;hydrochloride
CID 171243254
ethyl 2-amino-2-(6-methyl-2-pyridinyl)acetate
CID 3937325
(3R)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propan-1-ol
CID 130697431
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171240728
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
(1S)-2,2,3,3,3-pentafluoro-1-(6-methyl-2-pyridinyl)propan-1-amine
CID 131474367
ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride
CID 171250552
ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576
ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241487
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-(6-methyl-2-pyridinyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride (CID 171249987) is ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1cccc(C)n1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride?
The InChIKey is HRPVLSWBVJEDTF-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14F2N2O2.ClH/c1-3-17-10(16)11(12,13)9(14)8-6-4-5-7(2)15-8;/h4-6,9H,3,14H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride has a molecular weight of 280.70 g/mol, XLogP of 2.01, 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-(6-methyl-2-pyridinyl)propanoate;hydrochloride is sourced from PubChem (CID 171249987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).