[(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride

C13H18Cl2FNO3 — CID 162307370

IUPAC[(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride
SMILESC[C@H](N)C(=O)O[C@@H](C)[C@@H](C)Oc1cc(F)cc(Cl)c1.Cl
InChIInChI=1S/C13H17ClFNO3.ClH/c1-7(16)13(17)19-9(3)8(2)18-12-5-10(14)4-11(15)6-12;/h4-9H,16H2,1-3H3;1H/t7-,8+,9-;/m0./s1
InChIKeyVEEVFWXSLTVSNT-HBJOHWKNSA-N
MW326.20 g/mol
LogP2.95
Rot. Bonds5

About [(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride

[(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride (PubChem CID 162307370) has the molecular formula C13H18Cl2FNO3 and a molecular weight of 326.20 g/mol. Its IUPAC name is [(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride.

Molecular Properties

Compound Name[(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride
PubChem CID162307370
Molecular FormulaC13H18Cl2FNO3
Molecular Weight326.20 g/mol
Exact Mass325.06
IUPAC Name[(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride
SMILESC[C@H](N)C(=O)O[C@@H](C)[C@@H](C)Oc1cc(F)cc(Cl)c1.Cl
InChIInChI=1S/C13H17ClFNO3.ClH/c1-7(16)13(17)19-9(3)8(2)18-12-5-10(14)4-11(15)6-12;/h4-9H,16H2,1-3H3;1H/t7-,8+,9-;/m0./s1
InChIKeyVEEVFWXSLTVSNT-HBJOHWKNSA-N
XLogP2.95
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate
CID 121466188
[(2S,3S)-3-(3-chloro-5-fluorophenoxy)-4-ethylhexan-2-yl] (2S)-2-amino-4-methylpentanoate
CID 121465897
[(2S,3R)-2-(3-chloro-5-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462379
1-chloro-3-fluoro-5-pentan-3-yloxybenzene
CID 166779713
[(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463605
[(1R,2S)-1-cyclopentyl-1-(3-fluorophenoxy)propan-2-yl] (2S)-2-aminopropanoate;hydrochloride
CID 162329343
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
CID 139472869
2-(3-chlorophenoxy)-1-(3,5-difluorophenyl)propan-1-amine
CID 105142039
O-(3-chloro-5-fluorophenyl)hydroxylamine
CID 162421873
[(1R,2S)-1-(3-chloro-5-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 121462210
[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121462021
[(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate
CID 121462474

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride?
The IUPAC name of [(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride (CID 162307370) is [(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride.
What is the SMILES notation for [(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride?
The canonical SMILES for [(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride is C[C@H](N)C(=O)O[C@@H](C)[C@@H](C)Oc1cc(F)cc(Cl)c1.Cl.
What is the InChIKey of [(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride?
The InChIKey is VEEVFWXSLTVSNT-HBJOHWKNSA-N. The full InChI is InChI=1S/C13H17ClFNO3.ClH/c1-7(16)13(17)19-9(3)8(2)18-12-5-10(14)4-11(15)6-12;/h4-9H,16H2,1-3H3;1H/t7-,8+,9-;/m0./s1.
What are the key properties of [(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride?
[(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride has a molecular weight of 326.20 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(3-chloro-5-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate;hydrochloride is sourced from PubChem (CID 162307370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).