tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate

C12H20FN3O4 — CID 175546211

IUPACtert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)NNC=O)C1
InChIInChI=1S/C12H20FN3O4/c1-11(2,3)20-10(19)16-6-4-5-12(13,7-16)9(18)15-14-8-17/h8H,4-7H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyOPUBJFINPKQFDU-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.50
Rot. Bonds3

About tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate

tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate (PubChem CID 175546211) has the molecular formula C12H20FN3O4 and a molecular weight of 289.31 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate
PubChem CID175546211
Molecular FormulaC12H20FN3O4
Molecular Weight289.31 g/mol
Exact Mass289.14
IUPAC Nametert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)NNC=O)C1
InChIInChI=1S/C12H20FN3O4/c1-11(2,3)20-10(19)16-6-4-5-12(13,7-16)9(18)15-14-8-17/h8H,4-7H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyOPUBJFINPKQFDU-UHFFFAOYSA-N
XLogP0.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate (CID 175546211) is tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(F)(C(=O)NNC=O)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate?
The InChIKey is OPUBJFINPKQFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O4/c1-11(2,3)20-10(19)16-6-4-5-12(13,7-16)9(18)15-14-8-17/h8H,4-7H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate?
tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-(formamidocarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 175546211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).