tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate

C16H21ClFNO3 — CID 139192518

IUPACtert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](F)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-9-14(20)12(18)8-13(19)10-4-6-11(17)7-5-10/h4-7,12-14,20H,8-9H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyGHUTUFHLGOCLMH-MGPQQGTHSA-N
MW329.80 g/mol
LogP3.72
Rot. Bonds1

About tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate

tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate (PubChem CID 139192518) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate
PubChem CID139192518
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Nametert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](F)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-9-14(20)12(18)8-13(19)10-4-6-11(17)7-5-10/h4-7,12-14,20H,8-9H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyGHUTUFHLGOCLMH-MGPQQGTHSA-N
XLogP3.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate (CID 139192518) is tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](F)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate?
The InChIKey is GHUTUFHLGOCLMH-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-9-14(20)12(18)8-13(19)10-4-6-11(17)7-5-10/h4-7,12-14,20H,8-9H2,1-3H3/t12-,13-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate?
tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate has a molecular weight of 329.80 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5R)-2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 139192518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).