tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate

C18H27NO3 — CID 20664723

IUPACtert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(Cc2ccccc2)CC1
InChIInChI=1S/C18H27NO3/c1-17(2,3)22-16(21)19-11-9-18(14-20,10-12-19)13-15-7-5-4-6-8-15/h4-8,20H,9-14H2,1-3H3
InChIKeyWXWHXOPQQMWVGU-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 20664723) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID20664723
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(Cc2ccccc2)CC1
InChIInChI=1S/C18H27NO3/c1-17(2,3)22-16(21)19-11-9-18(14-20,10-12-19)13-15-7-5-4-6-8-15/h4-8,20H,9-14H2,1-3H3
InChIKeyWXWHXOPQQMWVGU-UHFFFAOYSA-N
XLogP3.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
tert-butyl 4-benzyl-4-(methanesulfonamido)piperidine-1-carboxylate
CID 20664724
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate (CID 20664723) is tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is WXWHXOPQQMWVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-17(2,3)22-16(21)19-11-9-18(14-20,10-12-19)13-15-7-5-4-6-8-15/h4-8,20H,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 20664723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).