3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid

C13H21F3N2O3 — CID 115521203

IUPAC3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)NCCCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)6-1-7-17-12(21)18-8-4-10(5-9-18)2-3-11(19)20/h10H,1-9H2,(H,17,21)(H,19,20)
InChIKeyFCJIEDRXPAADPB-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.62
Rot. Bonds6

About 3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid

3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid (PubChem CID 115521203) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid
PubChem CID115521203
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)NCCCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)6-1-7-17-12(21)18-8-4-10(5-9-18)2-3-11(19)20/h10H,1-9H2,(H,17,21)(H,19,20)
InChIKeyFCJIEDRXPAADPB-UHFFFAOYSA-N
XLogP2.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid (CID 115521203) is 3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)NCCCC(F)(F)F)CC1.
What is the InChIKey of 3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid?
The InChIKey is FCJIEDRXPAADPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c14-13(15,16)6-1-7-17-12(21)18-8-4-10(5-9-18)2-3-11(19)20/h10H,1-9H2,(H,17,21)(H,19,20).
What are the key properties of 3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid?
3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid has a molecular weight of 310.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 115521203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).