tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate

C21H33NO2 — CID 10735287

IUPACtert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C21H33NO2/c1-20(2,3)18-9-7-8-17(15-18)14-16-10-12-22(13-11-16)19(23)24-21(4,5)6/h7-9,15-16H,10-14H2,1-6H3
InChIKeyYCDDXKLNHDIWAN-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.17
Rot. Bonds2

About tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 10735287) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
PubChem CID10735287
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Nametert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C21H33NO2/c1-20(2,3)18-9-7-8-17(15-18)14-16-10-12-22(13-11-16)19(23)24-21(4,5)6/h7-9,15-16H,10-14H2,1-6H3
InChIKeyYCDDXKLNHDIWAN-UHFFFAOYSA-N
XLogP5.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 157265022
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
CID 10496741
tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 173128746
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
CID 59686322

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate (CID 10735287) is tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is YCDDXKLNHDIWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-20(2,3)18-9-7-8-17(15-18)14-16-10-12-22(13-11-16)19(23)24-21(4,5)6/h7-9,15-16H,10-14H2,1-6H3.
What are the key properties of tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 331.50 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 10735287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).