1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid

C17H22F3NO3 — CID 71670799

IUPAC1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C2=C(C(=O)C(F)(F)F)C3(CCCCC3)C2)CC1
InChIInChI=1S/C17H22F3NO3/c18-17(19,20)14(22)13-12(10-16(13)6-2-1-3-7-16)21-8-4-11(5-9-21)15(23)24/h11H,1-10H2,(H,23,24)
InChIKeyQXJAYICVGLQFDR-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.52
Rot. Bonds3

About 1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid

1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid (PubChem CID 71670799) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid
PubChem CID71670799
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C2=C(C(=O)C(F)(F)F)C3(CCCCC3)C2)CC1
InChIInChI=1S/C17H22F3NO3/c18-17(19,20)14(22)13-12(10-16(13)6-2-1-3-7-16)21-8-4-11(5-9-21)15(23)24/h11H,1-10H2,(H,23,24)
InChIKeyQXJAYICVGLQFDR-UHFFFAOYSA-N
XLogP3.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid (CID 71670799) is 1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C2=C(C(=O)C(F)(F)F)C3(CCCCC3)C2)CC1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid?
The InChIKey is QXJAYICVGLQFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c18-17(19,20)14(22)13-12(10-16(13)6-2-1-3-7-16)21-8-4-11(5-9-21)15(23)24/h11H,1-10H2,(H,23,24).
What are the key properties of 1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid?
1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroacetyl)spiro[3.5]non-2-en-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 71670799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).