tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate

C13H22FNO4 — CID 165390562

IUPACtert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCC2CO2)[C@@H](F)C1
InChIInChI=1S/C13H22FNO4/c1-13(2,3)19-12(16)15-5-4-11(10(14)6-15)18-8-9-7-17-9/h9-11H,4-8H2,1-3H3/t9?,10-,11+/m0/s1
InChIKeyWABFZDJVCOZBJJ-QXXIUIOUSA-N
MW275.32 g/mol
LogP1.75
Rot. Bonds3

About tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate (PubChem CID 165390562) has the molecular formula C13H22FNO4 and a molecular weight of 275.32 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
PubChem CID165390562
Molecular FormulaC13H22FNO4
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCC2CO2)[C@@H](F)C1
InChIInChI=1S/C13H22FNO4/c1-13(2,3)19-12(16)15-5-4-11(10(14)6-15)18-8-9-7-17-9/h9-11H,4-8H2,1-3H3/t9?,10-,11+/m0/s1
InChIKeyWABFZDJVCOZBJJ-QXXIUIOUSA-N
XLogP1.75
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate (CID 165390562) is tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OCC2CO2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is WABFZDJVCOZBJJ-QXXIUIOUSA-N. The full InChI is InChI=1S/C13H22FNO4/c1-13(2,3)19-12(16)15-5-4-11(10(14)6-15)18-8-9-7-17-9/h9-11H,4-8H2,1-3H3/t9?,10-,11+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 165390562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).