tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate

C17H25NO4 — CID 101245803

IUPACtert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@](O)(c2ccc(O)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-12-11-17(21,13-5-7-14(19)8-6-13)9-10-18(12)15(20)22-16(2,3)4/h5-8,12,19,21H,9-11H2,1-4H3/t12-,17-/m0/s1
InChIKeyGLQJJSFIWWPZIZ-SJCJKPOMSA-N
MW307.39 g/mol
LogP3.00
Rot. Bonds1

About tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate

tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate (PubChem CID 101245803) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
PubChem CID101245803
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@](O)(c2ccc(O)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-12-11-17(21,13-5-7-14(19)8-6-13)9-10-18(12)15(20)22-16(2,3)4/h5-8,12,19,21H,9-11H2,1-4H3/t12-,17-/m0/s1
InChIKeyGLQJJSFIWWPZIZ-SJCJKPOMSA-N
XLogP3.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 166008850
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate
CID 129391488
tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812
tert-butyl (5R,7S)-7-methyl-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 70169773
tert-butyl (2S,4S)-4-hydroxy-2-methyl-4-(2-methylpropyl)piperidine-1-carboxylate
CID 129410392
tert-butyl 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 172783683
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl 1,10-dimethyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155894383
tert-butyl (2'S,7S)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169140447
tert-butyl 2-formyl-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 23565394

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate (CID 101245803) is tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate is C[C@H]1C[C@](O)(c2ccc(O)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate?
The InChIKey is GLQJJSFIWWPZIZ-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12-11-17(21,13-5-7-14(19)8-6-13)9-10-18(12)15(20)22-16(2,3)4/h5-8,12,19,21H,9-11H2,1-4H3/t12-,17-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 101245803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).