tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate

C17H25NO3 — CID 131731160

IUPACtert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](C)(O)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H25NO3/c1-16(2,3)21-15(19)18-11-10-17(4,20)12-14(18)13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyHZILGFFILXPUSL-PBHICJAKSA-N
MW291.39 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate

tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate (PubChem CID 131731160) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
PubChem CID131731160
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](C)(O)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H25NO3/c1-16(2,3)21-15(19)18-11-10-17(4,20)12-14(18)13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyHZILGFFILXPUSL-PBHICJAKSA-N
XLogP3.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate
CID 165142124
tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
CID 164536876
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2'R,3S)-2-oxo-2'-phenylspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 71494321
tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate
CID 102258450
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate (CID 131731160) is tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](C)(O)C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate?
The InChIKey is HZILGFFILXPUSL-PBHICJAKSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(2,3)21-15(19)18-11-10-17(4,20)12-14(18)13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate?
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 131731160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).