tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate

C14H22F3N3O4 — CID 59347536

IUPACtert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)CC(F)(F)F)CC1
InChIInChI=1S/C14H22F3N3O4/c1-13(2,3)24-12(23)20-6-4-9(5-7-20)11(22)19-18-10(21)8-14(15,16)17/h9H,4-8H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyUDKWOBWSDILOJT-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.73
Rot. Bonds2

About tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate (PubChem CID 59347536) has the molecular formula C14H22F3N3O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate
PubChem CID59347536
Molecular FormulaC14H22F3N3O4
Molecular Weight353.34 g/mol
Exact Mass353.16
IUPAC Nametert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)CC(F)(F)F)CC1
InChIInChI=1S/C14H22F3N3O4/c1-13(2,3)24-12(23)20-6-4-9(5-7-20)11(22)19-18-10(21)8-14(15,16)17/h9H,4-8H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyUDKWOBWSDILOJT-UHFFFAOYSA-N
XLogP1.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.73
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 tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate (CID 59347536) is tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate?
The InChIKey is UDKWOBWSDILOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O4/c1-13(2,3)24-12(23)20-6-4-9(5-7-20)11(22)19-18-10(21)8-14(15,16)17/h9H,4-8H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,3,3-trifluoropropanoylamino)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59347536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).