1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid

C13H14F3NO4 — CID 2813436

IUPAC1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)o1
InChIInChI=1S/C13H14F3NO4/c1-7-6-9(10(21-7)13(14,15)16)11(18)17-4-2-8(3-5-17)12(19)20/h6,8H,2-5H2,1H3,(H,19,20)
InChIKeyBWHATOJYDWARIE-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.54
Rot. Bonds2

About 1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid

1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 2813436) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID2813436
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)o1
InChIInChI=1S/C13H14F3NO4/c1-7-6-9(10(21-7)13(14,15)16)11(18)17-4-2-8(3-5-17)12(19)20/h6,8H,2-5H2,1H3,(H,19,20)
InChIKeyBWHATOJYDWARIE-UHFFFAOYSA-N
XLogP2.54
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid (CID 2813436) is 1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid is Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)o1.
What is the InChIKey of 1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is BWHATOJYDWARIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-7-6-9(10(21-7)13(14,15)16)11(18)17-4-2-8(3-5-17)12(19)20/h6,8H,2-5H2,1H3,(H,19,20).
What are the key properties of 1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid?
1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 305.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2813436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).