[3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate

C17H16F3NO4 — CID 23276632

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)12-3-1-2-11(6-12)9-25-16(24)13(21)7-10-4-5-14(22)15(23)8-10/h1-6,8,13,22-23H,7,9,21H2
InChIKeyHXFWGCIPSBTKPE-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.73
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate

[3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 23276632) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID23276632
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)12-3-1-2-11(6-12)9-25-16(24)13(21)7-10-4-5-14(22)15(23)8-10/h1-6,8,13,22-23H,7,9,21H2
InChIKeyHXFWGCIPSBTKPE-UHFFFAOYSA-N
XLogP2.73
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
2-amino-N-methoxy-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 154975964
ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride
CID 68613329
benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
CID 54038783
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
2-acetyloxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 57462281
[(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl] carbamate;hydrochloride
CID 86694778
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 23276632) is [3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate is NC(Cc1ccc(O)c(O)c1)C(=O)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is HXFWGCIPSBTKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c18-17(19,20)12-3-1-2-11(6-12)9-25-16(24)13(21)7-10-4-5-14(22)15(23)8-10/h1-6,8,13,22-23H,7,9,21H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
[3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 355.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 23276632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).