tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate

C22H27NO2 — CID 155788326

IUPACtert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C22H27NO2/c1-22(2,3)25-21(24)23-14-8-13-20(16-23)19-12-7-11-18(15-19)17-9-5-4-6-10-17/h4-7,9-12,15,20H,8,13-14,16H2,1-3H3
InChIKeyZKVJJJUBZMOYNM-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.47
Rot. Bonds2

About tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate

tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate (PubChem CID 155788326) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
PubChem CID155788326
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Nametert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C22H27NO2/c1-22(2,3)25-21(24)23-14-8-13-20(16-23)19-12-7-11-18(15-19)17-9-5-4-6-10-17/h4-7,9-12,15,20H,8,13-14,16H2,1-3H3
InChIKeyZKVJJJUBZMOYNM-UHFFFAOYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 175660564
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
3-(3-phenylphenyl)piperidine-1-carbonyl chloride
CID 139549078
tert-butyl 3-[3-(methanesulfonamido)phenyl]piperidine-1-carboxylate
CID 174864057
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate
CID 175146668
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate (CID 155788326) is tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cccc(-c3ccccc3)c2)C1.
What is the InChIKey of tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate?
The InChIKey is ZKVJJJUBZMOYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-22(2,3)25-21(24)23-14-8-13-20(16-23)19-12-7-11-18(15-19)17-9-5-4-6-10-17/h4-7,9-12,15,20H,8,13-14,16H2,1-3H3.
What are the key properties of tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate?
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 155788326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).