tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate

C17H24FNO3 — CID 169112217

IUPACtert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](c2ccc(F)c(O)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H24FNO3/c1-11-5-8-14(12-6-7-13(18)15(20)9-12)19(10-11)16(21)22-17(2,3)4/h6-7,9,11,14,20H,5,8,10H2,1-4H3/t11-,14+/m0/s1
InChIKeyRLQVZXGESKOLRI-SMDDNHRTSA-N
MW309.38 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate

tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate (PubChem CID 169112217) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
PubChem CID169112217
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nametert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](c2ccc(F)c(O)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H24FNO3/c1-11-5-8-14(12-6-7-13(18)15(20)9-12)19(10-11)16(21)22-17(2,3)4/h6-7,9,11,14,20H,5,8,10H2,1-4H3/t11-,14+/m0/s1
InChIKeyRLQVZXGESKOLRI-SMDDNHRTSA-N
XLogP4.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate (CID 169112217) is tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate is C[C@H]1CC[C@H](c2ccc(F)c(O)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate?
The InChIKey is RLQVZXGESKOLRI-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-11-5-8-14(12-6-7-13(18)15(20)9-12)19(10-11)16(21)22-17(2,3)4/h6-7,9,11,14,20H,5,8,10H2,1-4H3/t11-,14+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate?
tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-(4-fluoro-3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169112217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).