(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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Related Compounds

(3S,4S)-3-fluoro-1-methyl-4-propan-2-ylpiperidine
CID 137457619
ethane;3-fluoro-1-methyl-4-propan-2-ylpiperidine
CID 177155848
(3S,4S)-3-fluoro-1-methyliodanuidyl-4-propan-2-ylpiperidine
CID 176934951
3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile
CID 171505818
(4S)-1,3-ditert-butyl-4-fluoropyrrolidine
CID 153470719
cis-(1S,2S)-1-fluoro-2-propan-2-ylcyclobutane
CID 153486218
1-[(3R)-1-tert-butylpyrrolidin-3-yl]-4-fluoropiperidine
CID 167291830
1-tert-butyl-4-[(3R)-1-tert-butylpyrrolidin-3-yl]piperidine
CID 176629990
1-tert-butyl-4-[(3S)-1-tert-butylpyrrolidin-3-yl]piperidine
CID 176629837
1-(1-tert-butylpyrrolidin-3-yl)-2-fluoroethanol
CID 66815505
1-tert-butyl-N-(1,1-difluoropropan-2-yl)piperidin-4-amine
CID 102869208
2-tert-butyl-7-propan-2-yl-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine
CID 156551467

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).