tert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate

C17H25NO3 — CID 58533474

IUPACtert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(CO)c2)CC1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-9-7-14(8-10-18)15-6-4-5-13(11-15)12-19/h4-6,11,14,19H,7-10,12H2,1-3H3
InChIKeyOWDXAWCQYCRTIR-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate (PubChem CID 58533474) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate
PubChem CID58533474
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(CO)c2)CC1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-9-7-14(8-10-18)15-6-4-5-13(11-15)12-19/h4-6,11,14,19H,7-10,12H2,1-3H3
InChIKeyOWDXAWCQYCRTIR-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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Related Compounds

Benzyl 4-Hydroxy-1-piperidinecarboxylate
CID 2794620
[3-((S)-1-Propyl-piperidin-3-yl)-phenyl]-methanol
CID 10263410
Ethyl 4-hydroxy-4-(2,4,5-trimethylphenyl)piperidine-1-carboxylate
CID 3243816
[3-((3R,4R)-3,4-Dimethyl-1-phenethyl-piperidin-4-yl)-phenyl]-methanol
CID 44358969
Benzyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 736490
tert-Butyl 4-(4-hydroxyphenyl)piperidine-1-carboxylate
CID 19381871
rac-benzyl (2R,4R)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 10586714
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-methylcarbamate
CID 12610931
Tolperisone metabolite M2
CID 169501894
1-[4-Hydroxy-4-(3-trifluoromethyl-phenyl)-piperidin-1-yl]-ethanone
CID 645006
[3-(dimethylamino)-6-hydroxy-6-phenylhexyl] N,N-dimethylcarbamate
CID 122189552
2-(Methoxymethyl)-1,1-diphenyl-3-(piperidin-1-yl)propan-1-ol--hydrogen chloride (1/1)
CID 214080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate (CID 58533474) is tert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(CO)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is OWDXAWCQYCRTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-9-7-14(8-10-18)15-6-4-5-13(11-15)12-19/h4-6,11,14,19H,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(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-[3-(hydroxymethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58533474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).