(3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine

C12H24FN — CID 177072817

IUPAC(3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine
SMILESCC(C)[C@H]1CCN(C(C)(C)C)C[C@H]1F
InChIInChI=1S/C12H24FN/c1-9(2)10-6-7-14(8-11(10)13)12(3,4)5/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1
InChIKeyHUEMCAILHGRFKM-GHMZBOCLSA-N
MW201.33 g/mol
LogP3.10
Rot. Bonds1

About (3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine

(3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine (PubChem CID 177072817) has the molecular formula C12H24FN and a molecular weight of 201.33 g/mol. Its IUPAC name is (3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name(3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine
PubChem CID177072817
Molecular FormulaC12H24FN
Molecular Weight201.33 g/mol
Exact Mass201.19
IUPAC Name(3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine
SMILESCC(C)[C@H]1CCN(C(C)(C)C)C[C@H]1F
InChIInChI=1S/C12H24FN/c1-9(2)10-6-7-14(8-11(10)13)12(3,4)5/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1
InChIKeyHUEMCAILHGRFKM-GHMZBOCLSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine?
The IUPAC name of (3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine (CID 177072817) is (3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine.
What is the SMILES notation for (3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine?
The canonical SMILES for (3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine is CC(C)[C@H]1CCN(C(C)(C)C)C[C@H]1F.
What is the InChIKey of (3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine?
The InChIKey is HUEMCAILHGRFKM-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H24FN/c1-9(2)10-6-7-14(8-11(10)13)12(3,4)5/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1.
What are the key properties of (3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine?
(3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine has a molecular weight of 201.33 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-tert-butyl-3-fluoro-4-propan-2-ylpiperidine is sourced from PubChem (CID 177072817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).