(4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid

C13H14F3NO6 — CID 69081364

IUPAC(4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1ccc(OC(=O)[C@H](N)CO)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13NO4.C2HF3O2/c1-7(14)8-2-4-9(5-3-8)16-11(15)10(12)6-13;3-2(4,5)1(6)7/h2-5,10,13H,6,12H2,1H3;(H,6,7)/t10-;/m1./s1
InChIKeyMWDMNRWATXKOQH-HNCPQSOCSA-N
MW337.25 g/mol
LogP0.75
Rot. Bonds4

About (4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid

(4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid (PubChem CID 69081364) has the molecular formula C13H14F3NO6 and a molecular weight of 337.25 g/mol. Its IUPAC name is (4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid
PubChem CID69081364
Molecular FormulaC13H14F3NO6
Molecular Weight337.25 g/mol
Exact Mass337.08
IUPAC Name(4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1ccc(OC(=O)[C@H](N)CO)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13NO4.C2HF3O2/c1-7(14)8-2-4-9(5-3-8)16-11(15)10(12)6-13;3-2(4,5)1(6)7/h2-5,10,13H,6,12H2,1H3;(H,6,7)/t10-;/m1./s1
InChIKeyMWDMNRWATXKOQH-HNCPQSOCSA-N
XLogP0.75
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate
CID 175246483
(4-acetylphenyl) carbamate;ethane
CID 163253714
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
4-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 23509913
4-(4-acetylphenoxy)benzoic acid
CID 60723234
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 10615301
2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid
CID 4631018
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
1-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethanone
CID 176900313
4-acetyl(11C)benzoic acid
CID 11205952

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid (CID 69081364) is (4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid is CC(=O)c1ccc(OC(=O)[C@H](N)CO)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is MWDMNRWATXKOQH-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H13NO4.C2HF3O2/c1-7(14)8-2-4-9(5-3-8)16-11(15)10(12)6-13;3-2(4,5)1(6)7/h2-5,10,13H,6,12H2,1H3;(H,6,7)/t10-;/m1./s1.
What are the key properties of (4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid?
(4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 337.25 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69081364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).