tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate

C12H22FN3O2 — CID 115048494

IUPACtert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate
SMILES[H]/N=C(\N)C(F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22FN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(7-16)9(13)10(14)15/h8-9H,4-7H2,1-3H3,(H3,14,15)
InChIKeyUQVCKHCCSBDZHI-UHFFFAOYSA-N
MW259.32 g/mol
LogP1.91
Rot. Bonds2

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

tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate (PubChem CID 115048494) has the molecular formula C12H22FN3O2 and a molecular weight of 259.32 g/mol. Its IUPAC name is tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate
PubChem CID115048494
Molecular FormulaC12H22FN3O2
Molecular Weight259.32 g/mol
Exact Mass259.17
IUPAC Nametert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate
SMILES[H]/N=C(\N)C(F)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22FN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(7-16)9(13)10(14)15/h8-9H,4-7H2,1-3H3,(H3,14,15)
InChIKeyUQVCKHCCSBDZHI-UHFFFAOYSA-N
XLogP1.91
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate (CID 115048494) is tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate is [H]/N=C(\N)C(F)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate?
The InChIKey is UQVCKHCCSBDZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(7-16)9(13)10(14)15/h8-9H,4-7H2,1-3H3,(H3,14,15).
What are the key properties of tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate?
tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate has a molecular weight of 259.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 115048494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).