1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid

C15H18F3NO3 — CID 71670787

IUPAC1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C2=C(C(=O)C(F)(F)F)C3(CCC3)C2)CC1
InChIInChI=1S/C15H18F3NO3/c16-15(17,18)12(20)11-10(8-14(11)4-1-5-14)19-6-2-9(3-7-19)13(21)22/h9H,1-8H2,(H,21,22)
InChIKeyCGMJIENBJJKVML-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.74
Rot. Bonds3

About 1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid

1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid (PubChem CID 71670787) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid
PubChem CID71670787
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C2=C(C(=O)C(F)(F)F)C3(CCC3)C2)CC1
InChIInChI=1S/C15H18F3NO3/c16-15(17,18)12(20)11-10(8-14(11)4-1-5-14)19-6-2-9(3-7-19)13(21)22/h9H,1-8H2,(H,21,22)
InChIKeyCGMJIENBJJKVML-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.74
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[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid (CID 71670787) is 1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C2=C(C(=O)C(F)(F)F)C3(CCC3)C2)CC1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid?
The InChIKey is CGMJIENBJJKVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c16-15(17,18)12(20)11-10(8-14(11)4-1-5-14)19-6-2-9(3-7-19)13(21)22/h9H,1-8H2,(H,21,22).
What are the key properties of 1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid?
1-[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid has a molecular weight of 317.31 g/mol, XLogP of 2.74, 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[3.3]hept-2-en-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 71670787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).