tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate

C17H24FNO3 — CID 10018204

IUPACtert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1
InChIInChI=1S/C17H24FNO3/c1-17(2,3)22-16(21)19-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,13,15,20H,8-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyALBDGYQRKQAUJW-ZFWWWQNUSA-N
MW309.38 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 10018204) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID10018204
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nametert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1
InChIInChI=1S/C17H24FNO3/c1-17(2,3)22-16(21)19-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,13,15,20H,8-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyALBDGYQRKQAUJW-ZFWWWQNUSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate (CID 10018204) is tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is ALBDGYQRKQAUJW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-17(2,3)22-16(21)19-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,13,15,20H,8-11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 10018204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).