2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid

C19H19F3N2O5 — CID 118176887

IUPAC2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCC2)N(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C19H19F3N2O5/c20-19(21,22)12-4-2-11(3-5-12)10-24-17(29)15(16(28)23-9-14(26)27)13(25)8-18(24)6-1-7-18/h2-5,25H,1,6-10H2,(H,23,28)(H,26,27)
InChIKeyXZLKERINHXFVAY-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.37
Rot. Bonds5

About 2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid

2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid (PubChem CID 118176887) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
PubChem CID118176887
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Name2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCC2)N(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C19H19F3N2O5/c20-19(21,22)12-4-2-11(3-5-12)10-24-17(29)15(16(28)23-9-14(26)27)13(25)8-18(24)6-1-7-18/h2-5,25H,1,6-10H2,(H,23,28)(H,26,27)
InChIKeyXZLKERINHXFVAY-UHFFFAOYSA-N
XLogP2.37
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid (CID 118176887) is 2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CC2(CCC2)N(Cc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid?
The InChIKey is XZLKERINHXFVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5/c20-19(21,22)12-4-2-11(3-5-12)10-24-17(29)15(16(28)23-9-14(26)27)13(25)8-18(24)6-1-7-18/h2-5,25H,1,6-10H2,(H,23,28)(H,26,27).
What are the key properties of 2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid?
2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid has a molecular weight of 412.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).