tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate

C12H20FNO3 — CID 156538377

IUPACtert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate
SMILESC=CO[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C12H20FNO3/c1-5-16-10-6-7-14(8-9(10)13)11(15)17-12(2,3)4/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyHPPFVMVDSYANQL-UWVGGRQHSA-N
MW245.29 g/mol
LogP2.49
Rot. Bonds2

About tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate (PubChem CID 156538377) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate
PubChem CID156538377
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate
SMILESC=CO[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C12H20FNO3/c1-5-16-10-6-7-14(8-9(10)13)11(15)17-12(2,3)4/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyHPPFVMVDSYANQL-UWVGGRQHSA-N
XLogP2.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4S)-3-fluoro-4-(trideuteriomethoxy)piperidine-1-carboxylate
CID 165390537
tert-butyl (3S,4S)-3-fluoro-4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 156538686
tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 89088003
tert-butyl (4R)-4-cyclohexyloxy-3-fluoropiperidine-1-carboxylate
CID 129294531
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 4-(4-aminophenoxy)-3-fluoropiperidine-1-carboxylate
CID 142395386
tert-butyl (3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidine-1-carboxylate
CID 129320006
tert-butyl (3R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluoropiperidine-1-carboxylate
CID 175554462
tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 170554641
tert-butyl (3S,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131734058
tert-butyl 3-fluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 171487599

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate (CID 156538377) is tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate is C=CO[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate?
The InChIKey is HPPFVMVDSYANQL-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-5-16-10-6-7-14(8-9(10)13)11(15)17-12(2,3)4/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 156538377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).