tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate

C17H25NO4 — CID 71756063

IUPACtert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccccc2CO)CC1
InChIInChI=1S/C17H25NO4/c1-16(2,3)22-15(20)18-10-8-17(21,9-11-18)14-7-5-4-6-13(14)12-19/h4-7,19,21H,8-12H2,1-3H3
InChIKeyNEVFEDFYOIPSLI-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate (PubChem CID 71756063) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
PubChem CID71756063
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccccc2CO)CC1
InChIInChI=1S/C17H25NO4/c1-16(2,3)22-15(20)18-10-8-17(21,9-11-18)14-7-5-4-6-13(14)12-19/h4-7,19,21H,8-12H2,1-3H3
InChIKeyNEVFEDFYOIPSLI-UHFFFAOYSA-N
XLogP2.40
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate (CID 71756063) is tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ccccc2CO)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is NEVFEDFYOIPSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-16(2,3)22-15(20)18-10-8-17(21,9-11-18)14-7-5-4-6-13(14)12-19/h4-7,19,21H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71756063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).