tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate

C12H22FNO3 — CID 170554641

IUPACtert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCO)[C@@H](F)C1
InChIInChI=1S/C12H22FNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-15)10(13)8-14/h9-10,15H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyRTTFSGDFPHCZMD-ZJUUUORDSA-N
MW247.31 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate (PubChem CID 170554641) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
PubChem CID170554641
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Nametert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCO)[C@@H](F)C1
InChIInChI=1S/C12H22FNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-15)10(13)8-14/h9-10,15H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyRTTFSGDFPHCZMD-ZJUUUORDSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131734058
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
tert-butyl (3R)-3-[(3S)-3-(2-hydroxyethyl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 129463098
tert-butyl (3S,4S)-3-fluoro-4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 156538686
tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate
CID 156538377
tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate
CID 66705198
tert-butyl (3R,4S)-3-fluoro-4-(trideuteriomethoxy)piperidine-1-carboxylate
CID 165390537
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate (CID 170554641) is tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CCO)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The InChIKey is RTTFSGDFPHCZMD-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-15)10(13)8-14/h9-10,15H,4-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate has a molecular weight of 247.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 170554641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).