tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate

C12H20FNO3 — CID 69184129

IUPACtert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=CC(O)F)C1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-6-4-5-9(8-14)7-10(13)15/h7,10,15H,4-6,8H2,1-3H3
InChIKeyYCJFJUDJCRFAPK-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate

tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate (PubChem CID 69184129) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate
PubChem CID69184129
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=CC(O)F)C1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-6-4-5-9(8-14)7-10(13)15/h7,10,15H,4-6,8H2,1-3H3
InChIKeyYCJFJUDJCRFAPK-UHFFFAOYSA-N
XLogP2.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate (CID 69184129) is tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(=CC(O)F)C1.
What is the InChIKey of tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate?
The InChIKey is YCJFJUDJCRFAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-6-4-5-9(8-14)7-10(13)15/h7,10,15H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate?
tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate is sourced from PubChem (CID 69184129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).