3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid

C12H17F3N2O4 — CID 87138444

IUPAC3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid
SMILESCNC(=O)C1CCC(CCC(=O)O)CN1C(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-16-10(20)8-4-2-7(3-5-9(18)19)6-17(8)11(21)12(13,14)15/h7-8H,2-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyQRNLRNZXTANTMM-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.77
Rot. Bonds4

About 3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid

3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid (PubChem CID 87138444) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid
PubChem CID87138444
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid
SMILESCNC(=O)C1CCC(CCC(=O)O)CN1C(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-16-10(20)8-4-2-7(3-5-9(18)19)6-17(8)11(21)12(13,14)15/h7-8H,2-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyQRNLRNZXTANTMM-UHFFFAOYSA-N
XLogP0.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid (CID 87138444) is 3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid is CNC(=O)C1CCC(CCC(=O)O)CN1C(=O)C(F)(F)F.
What is the InChIKey of 3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid?
The InChIKey is QRNLRNZXTANTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-16-10(20)8-4-2-7(3-5-9(18)19)6-17(8)11(21)12(13,14)15/h7-8H,2-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid?
3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid has a molecular weight of 310.27 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 87138444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).