2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate

C13H20F3N3O4 — CID 39909369

IUPAC2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)C(=O)NNC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3N3O4/c1-8(2)10(20)17-18-11(21)9-3-5-19(6-4-9)12(22)23-7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyVIPCZRAIBXSMQT-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.20
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate (PubChem CID 39909369) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate
PubChem CID39909369
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Name2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)C(=O)NNC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3N3O4/c1-8(2)10(20)17-18-11(21)9-3-5-19(6-4-9)12(22)23-7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyVIPCZRAIBXSMQT-UHFFFAOYSA-N
XLogP1.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate (CID 39909369) is 2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate is CC(C)C(=O)NNC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate?
The InChIKey is VIPCZRAIBXSMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O4/c1-8(2)10(20)17-18-11(21)9-3-5-19(6-4-9)12(22)23-7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[(2-methylpropanoylamino)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 39909369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).