tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate

C18H27NO3 — CID 91755145

IUPACtert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-13(14-8-6-5-7-9-14)19-11-10-15(20)12-16(19)17(21)22-18(2,3)4/h5-9,13,15-16,20H,10-12H2,1-4H3/t13-,15+,16-/m0/s1
InChIKeyLWSAOYIERWPQNY-IMJJTQAJSA-N
MW305.42 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate

tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate (PubChem CID 91755145) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
PubChem CID91755145
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-13(14-8-6-5-7-9-14)19-11-10-15(20)12-16(19)17(21)22-18(2,3)4/h5-9,13,15-16,20H,10-12H2,1-4H3/t13-,15+,16-/m0/s1
InChIKeyLWSAOYIERWPQNY-IMJJTQAJSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
Ethyl 1-[2-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 3246748
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate
CID 57391772
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate
CID 57393500
Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
Bietamiverine Hydrochloride
CID 72063
Ethyl alpha-phenyl-1-piperidineacetate
CID 202135
Butaverine
CID 189889
Butopiprine
CID 71735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate (CID 91755145) is tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate is C[C@@H](c1ccccc1)N1CC[C@@H](O)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The InChIKey is LWSAOYIERWPQNY-IMJJTQAJSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(14-8-6-5-7-9-14)19-11-10-15(20)12-16(19)17(21)22-18(2,3)4/h5-9,13,15-16,20H,10-12H2,1-4H3/t13-,15+,16-/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate is sourced from PubChem (CID 91755145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).