tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane

C18H28FNO3 — CID 144885917

IUPACtert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(O)cc2)C(F)C1
InChIInChI=1S/C16H22FNO3.C2H6/c1-16(2,3)21-15(20)18-9-8-13(14(17)10-18)11-4-6-12(19)7-5-11;1-2/h4-7,13-14,19H,8-10H2,1-3H3;1-2H3/t13-,14?;/m0./s1
InChIKeyIPGIREIXTPCKRX-GPFYXIAXSA-N
MW325.42 g/mol
LogP4.48
Rot. Bonds1

About tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane

tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane (PubChem CID 144885917) has the molecular formula C18H28FNO3 and a molecular weight of 325.42 g/mol. Its IUPAC name is tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
PubChem CID144885917
Molecular FormulaC18H28FNO3
Molecular Weight325.42 g/mol
Exact Mass325.21
IUPAC Nametert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(O)cc2)C(F)C1
InChIInChI=1S/C16H22FNO3.C2H6/c1-16(2,3)21-15(20)18-9-8-13(14(17)10-18)11-4-6-12(19)7-5-11;1-2/h4-7,13-14,19H,8-10H2,1-3H3;1-2H3/t13-,14?;/m0./s1
InChIKeyIPGIREIXTPCKRX-GPFYXIAXSA-N
XLogP4.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
CID 118221140
tert-butyl 3-fluoro-4-(3-methoxy-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 118294750
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate
CID 140756657
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane (CID 144885917) is tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(O)cc2)C(F)C1.
What is the InChIKey of tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane?
The InChIKey is IPGIREIXTPCKRX-GPFYXIAXSA-N. The full InChI is InChI=1S/C16H22FNO3.C2H6/c1-16(2,3)21-15(20)18-9-8-13(14(17)10-18)11-4-6-12(19)7-5-11;1-2/h4-7,13-14,19H,8-10H2,1-3H3;1-2H3/t13-,14?;/m0./s1.
What are the key properties of tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane?
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane has a molecular weight of 325.42 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane is sourced from PubChem (CID 144885917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).