tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate

C11H19FN2O2 — CID 129077093

IUPACtert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate
SMILES[H]/N=C/[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C11H19FN2O2/c1-11(2,3)16-10(15)14-5-4-8(6-13)9(12)7-14/h6,8-9,13H,4-5,7H2,1-3H3/b13-6+/t8-,9+/m1/s1
InChIKeyVJFXQUHIRXFSLR-XUSBUWGGSA-N
MW230.28 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate

tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate (PubChem CID 129077093) has the molecular formula C11H19FN2O2 and a molecular weight of 230.28 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate
PubChem CID129077093
Molecular FormulaC11H19FN2O2
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Nametert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate
SMILES[H]/N=C/[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C11H19FN2O2/c1-11(2,3)16-10(15)14-5-4-8(6-13)9(12)7-14/h6,8-9,13H,4-5,7H2,1-3H3/b13-6+/t8-,9+/m1/s1
InChIKeyVJFXQUHIRXFSLR-XUSBUWGGSA-N
XLogP2.23
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate (CID 129077093) is tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate is [H]/N=C/[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate?
The InChIKey is VJFXQUHIRXFSLR-XUSBUWGGSA-N. The full InChI is InChI=1S/C11H19FN2O2/c1-11(2,3)16-10(15)14-5-4-8(6-13)9(12)7-14/h6,8-9,13H,4-5,7H2,1-3H3/b13-6+/t8-,9+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate?
tert-butyl (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate has a molecular weight of 230.28 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 (3R,4R)-3-fluoro-4-methanimidoylpiperidine-1-carboxylate is sourced from PubChem (CID 129077093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).