4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid

C19H20F3NO5 — CID 59589016

IUPAC4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)CCC1(CCN(C(=O)C(F)(F)F)CC1)O2
InChIInChI=1S/C19H20F3NO5/c20-19(21,22)17(27)23-9-7-18(8-10-23)6-5-13-11-12(1-3-15(13)28-18)14(24)2-4-16(25)26/h1,3,11H,2,4-10H2,(H,25,26)
InChIKeyUYQYYHLFQRWFPJ-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.98
Rot. Bonds4

About 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid

4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid (PubChem CID 59589016) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid
PubChem CID59589016
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Name4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)CCC1(CCN(C(=O)C(F)(F)F)CC1)O2
InChIInChI=1S/C19H20F3NO5/c20-19(21,22)17(27)23-9-7-18(8-10-23)6-5-13-11-12(1-3-15(13)28-18)14(24)2-4-16(25)26/h1,3,11H,2,4-10H2,(H,25,26)
InChIKeyUYQYYHLFQRWFPJ-UHFFFAOYSA-N
XLogP2.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid (CID 59589016) is 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid is O=C(O)CCC(=O)c1ccc2c(c1)CCC1(CCN(C(=O)C(F)(F)F)CC1)O2.
What is the InChIKey of 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid?
The InChIKey is UYQYYHLFQRWFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5/c20-19(21,22)17(27)23-9-7-18(8-10-23)6-5-13-11-12(1-3-15(13)28-18)14(24)2-4-16(25)26/h1,3,11H,2,4-10H2,(H,25,26).
What are the key properties of 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid?
4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid has a molecular weight of 399.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid is sourced from PubChem (CID 59589016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).