2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid

C19H18F3NO5 — CID 54554298

IUPAC2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
SMILESO=C(O)CONC1=C2CC(C#CC(O)c3cccc(C(F)(F)F)c3)C(O)C2C1
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)12-3-1-2-10(6-12)16(24)5-4-11-7-13-14(18(11)27)8-15(13)23-28-9-17(25)26/h1-3,6,11,14,16,18,23-24,27H,7-9H2,(H,25,26)
InChIKeyZMBQWGCGHXAOBZ-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.00
Rot. Bonds5

About 2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid

2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid (PubChem CID 54554298) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
PubChem CID54554298
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
SMILESO=C(O)CONC1=C2CC(C#CC(O)c3cccc(C(F)(F)F)c3)C(O)C2C1
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)12-3-1-2-10(6-12)16(24)5-4-11-7-13-14(18(11)27)8-15(13)23-28-9-17(25)26/h1-3,6,11,14,16,18,23-24,27H,7-9H2,(H,25,26)
InChIKeyZMBQWGCGHXAOBZ-UHFFFAOYSA-N
XLogP2.00
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687486
methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
CID 117243206
azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
CID 173385554
2-methoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 116712081
2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid
CID 67874563
2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 60997313
4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 123669891
3-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 117243219
methyl 2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetate
CID 60998889
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
N-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 82710637
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid?
The IUPAC name of 2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid (CID 54554298) is 2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid?
The canonical SMILES for 2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid is O=C(O)CONC1=C2CC(C#CC(O)c3cccc(C(F)(F)F)c3)C(O)C2C1.
What is the InChIKey of 2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid?
The InChIKey is ZMBQWGCGHXAOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c20-19(21,22)12-3-1-2-10(6-12)16(24)5-4-11-7-13-14(18(11)27)8-15(13)23-28-9-17(25)26/h1-3,6,11,14,16,18,23-24,27H,7-9H2,(H,25,26).
What are the key properties of 2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid?
2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid has a molecular weight of 397.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid is sourced from PubChem (CID 54554298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).