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

C17H25NO3 — CID 101245812

IUPACtert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2ccc(O)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12-11-14(13-5-7-15(19)8-6-13)9-10-18(12)16(20)21-17(2,3)4/h5-8,12,14,19H,9-11H2,1-4H3/t12-,14-/m0/s1
InChIKeyVDEXBFLSCWNKLH-JSGCOSHPSA-N
MW291.39 g/mol
LogP3.90
Rot. Bonds1

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

tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate (PubChem CID 101245812) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
PubChem CID101245812
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2ccc(O)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12-11-14(13-5-7-15(19)8-6-13)9-10-18(12)16(20)21-17(2,3)4/h5-8,12,14,19H,9-11H2,1-4H3/t12-,14-/m0/s1
InChIKeyVDEXBFLSCWNKLH-JSGCOSHPSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
CID 164585394
tert-butyl (2R)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidine-1-carboxylate
CID 175958198
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 178128025
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245803

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate (CID 101245812) is tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate is C[C@H]1C[C@@H](c2ccc(O)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate?
The InChIKey is VDEXBFLSCWNKLH-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-11-14(13-5-7-15(19)8-6-13)9-10-18(12)16(20)21-17(2,3)4/h5-8,12,14,19H,9-11H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 101245812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).