tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate

C12H20FNO3 — CID 58804106

IUPACtert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=C\CO)C(F)C1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-15)10(13)8-14/h5,10,15H,4,6-8H2,1-3H3/b9-5+
InChIKeyGEJKLZOKKCLTNX-WEVVVXLNSA-N
MW245.29 g/mol
LogP1.88
Rot. Bonds1

About tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate

tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate (PubChem CID 58804106) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate
PubChem CID58804106
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=C\CO)C(F)C1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-15)10(13)8-14/h5,10,15H,4,6-8H2,1-3H3/b9-5+
InChIKeyGEJKLZOKKCLTNX-WEVVVXLNSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-Boc-4-piperidinylidene)acetic acid
CID 10681562
1,1-Dimethylethyl 3,6-dihydro-4-(hydroxymethyl)-1(2H)-pyridinecarboxylate
CID 22594484
tert-Butyl 4-(2-hydroxyethylidene)piperidine-1-carboxylate
CID 22594495
tert-Butyl 4-[(1E)-3-hydroxyprop-1-en-1-yl]piperidine-1-carboxylate
CID 58128481
(2Z)-2-(1-butoxycarbonyl-3-fluoropiperidin-4-ylidene)acetic acid
CID 23511737
tert-Butyl (E)-3-(1-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate
CID 25068147
tert-butyl (3Z)-3-(1-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate
CID 25068148
Tert-butyl 4-(1-fluoro-3-hydroxypropylidene)piperidine-1-carboxylate
CID 57741966
Tert-butyl 4-(1-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate
CID 58804081
tert-butyl (4Z)-4-(1-fluoro-2-hydroxyethylidene)-3,3-dimethylpiperidine-1-carboxylate
CID 58804116
3-Fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylic acid
CID 68523785
Tert-butyl 3-(2-fluoro-2-hydroxyethylidene)piperidine-1-carboxylate
CID 69184129

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate (CID 58804106) is tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC/C(=C\CO)C(F)C1.
What is the InChIKey of tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate?
The InChIKey is GEJKLZOKKCLTNX-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-15)10(13)8-14/h5,10,15H,4,6-8H2,1-3H3/b9-5+.
What are the key properties of tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate?
tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4E)-3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate is sourced from PubChem (CID 58804106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).