1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid

C14H19F3N2O4 — CID 167877204

IUPAC1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)N1CCC(NC(=O)C2(C(=O)O)CCC2)CC1
InChIInChI=1S/C14H19F3N2O4/c15-14(16,17)8-10(20)19-6-2-9(3-7-19)18-11(21)13(12(22)23)4-1-5-13/h9H,1-8H2,(H,18,21)(H,22,23)
InChIKeyYLORCHMFGACKPL-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.30
Rot. Bonds4

About 1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid

1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 167877204) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID167877204
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)N1CCC(NC(=O)C2(C(=O)O)CCC2)CC1
InChIInChI=1S/C14H19F3N2O4/c15-14(16,17)8-10(20)19-6-2-9(3-7-19)18-11(21)13(12(22)23)4-1-5-13/h9H,1-8H2,(H,18,21)(H,22,23)
InChIKeyYLORCHMFGACKPL-UHFFFAOYSA-N
XLogP1.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid (CID 167877204) is 1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid is O=C(CC(F)(F)F)N1CCC(NC(=O)C2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is YLORCHMFGACKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c15-14(16,17)8-10(20)19-6-2-9(3-7-19)18-11(21)13(12(22)23)4-1-5-13/h9H,1-8H2,(H,18,21)(H,22,23).
What are the key properties of 1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?
1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 336.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167877204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).