[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate

C13H18FNO3 — CID 121466188

IUPAC[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)O[C@@H](C)[C@@H](C)Oc1cccc(F)c1
InChIInChI=1S/C13H18FNO3/c1-8(15)13(16)18-10(3)9(2)17-12-6-4-5-11(14)7-12/h4-10H,15H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyLWUDMCRUCABZNJ-AEJSXWLSSA-N
MW255.29 g/mol
LogP1.87
Rot. Bonds5

About [(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate

[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121466188) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is [(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate
PubChem CID121466188
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)O[C@@H](C)[C@@H](C)Oc1cccc(F)c1
InChIInChI=1S/C13H18FNO3/c1-8(15)13(16)18-10(3)9(2)17-12-6-4-5-11(14)7-12/h4-10H,15H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyLWUDMCRUCABZNJ-AEJSXWLSSA-N
XLogP1.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-1-cyclopentyl-1-(3-fluorophenoxy)propan-2-yl] (2S)-2-aminopropanoate;hydrochloride
CID 162329343
4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
CID 160896466
dimethyl 2-(3-fluorophenoxy)propanedioate
CID 94688000
2-(3-fluorophenoxy)propanoyl chloride
CID 139218096
2-aminopropanoic acid;1,3-difluorobenzene;ethane
CID 143238171
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
CID 139472869
[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate
CID 121462231
ethyl 2-fluoro-2-(3-fluorophenoxy)acetate
CID 79356645
1-chloro-3-(3-fluorophenoxy)butan-2-one
CID 82040238
3-phenoxybutan-2-yl carbamate
CID 67862078
2-[2-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid
CID 62626189

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate (CID 121466188) is [(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)O[C@@H](C)[C@@H](C)Oc1cccc(F)c1.
What is the InChIKey of [(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is LWUDMCRUCABZNJ-AEJSXWLSSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(15)13(16)18-10(3)9(2)17-12-6-4-5-11(14)7-12/h4-10H,15H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of [(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate?
[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 255.29 g/mol, XLogP of 1.87, 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-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121466188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).