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

C17H25NO3 — CID 22077056

IUPACtert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CO)cc2)CC1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-10-8-15(9-11-18)14-6-4-13(12-19)5-7-14/h4-7,15,19H,8-12H2,1-3H3
InChIKeyYPAVHCJZNOTJLF-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.29
Rot. Bonds2

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

tert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate (PubChem CID 22077056) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate
PubChem CID22077056
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CO)cc2)CC1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-10-8-15(9-11-18)14-6-4-13(12-19)5-7-14/h4-7,15,19H,8-12H2,1-3H3
InChIKeyYPAVHCJZNOTJLF-UHFFFAOYSA-N
XLogP3.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate (CID 22077056) is tert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(CO)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is YPAVHCJZNOTJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-10-8-15(9-11-18)14-6-4-13(12-19)5-7-14/h4-7,15,19H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22077056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).