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

C11H20FNO3 — CID 90176715

IUPACtert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C11H20FNO3/c1-11(2,3)16-10(14)13-6-5-9(15-4)8(12)7-13/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyOSUMJNNYQSUXFZ-DTWKUNHWSA-N
MW233.28 g/mol
LogP1.98
Rot. Bonds1

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

tert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate (PubChem CID 90176715) has the molecular formula C11H20FNO3 and a molecular weight of 233.28 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate
PubChem CID90176715
Molecular FormulaC11H20FNO3
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C11H20FNO3/c1-11(2,3)16-10(14)13-6-5-9(15-4)8(12)7-13/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyOSUMJNNYQSUXFZ-DTWKUNHWSA-N
XLogP1.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate (CID 90176715) is tert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate is CO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate?
The InChIKey is OSUMJNNYQSUXFZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20FNO3/c1-11(2,3)16-10(14)13-6-5-9(15-4)8(12)7-13/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate has a molecular weight of 233.28 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 90176715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).