tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate

C17H24FNO2 — CID 129389302

IUPACtert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Cc2ccccc2)[C@@H](F)C1
InChIInChI=1S/C17H24FNO2/c1-17(2,3)21-16(20)19-10-9-14(15(18)12-19)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyOFXIZIWLUBEIKG-CABCVRRESA-N
MW293.38 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate (PubChem CID 129389302) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
PubChem CID129389302
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Nametert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Cc2ccccc2)[C@@H](F)C1
InChIInChI=1S/C17H24FNO2/c1-17(2,3)21-16(20)19-10-9-14(15(18)12-19)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyOFXIZIWLUBEIKG-CABCVRRESA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 172617143
tert-butyl (3S,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131734058
tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 170554641
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884
tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate
CID 169121043
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate (CID 129389302) is tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Cc2ccccc2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate?
The InChIKey is OFXIZIWLUBEIKG-CABCVRRESA-N. The full InChI is InChI=1S/C17H24FNO2/c1-17(2,3)21-16(20)19-10-9-14(15(18)12-19)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate has a molecular weight of 293.38 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 129389302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).