tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate

C23H29NO2 — CID 21193104

IUPACtert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO2/c1-23(2,3)26-22(25)24-15-13-19(14-16-24)21-12-8-7-11-20(21)17-18-9-5-4-6-10-18/h4-12,19H,13-17H2,1-3H3
InChIKeyTYAQADTXSXNLSR-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate

tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate (PubChem CID 21193104) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
PubChem CID21193104
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO2/c1-23(2,3)26-22(25)24-15-13-19(14-16-24)21-12-8-7-11-20(21)17-18-9-5-4-6-10-18/h4-12,19H,13-17H2,1-3H3
InChIKeyTYAQADTXSXNLSR-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate
CID 157496169
tert-butyl 4-(2-benzyl-1,3-thiazol-5-yl)piperidine-1-carboxylate
CID 18187483
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate
CID 161345666
tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate
CID 139271771
tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate
CID 155344117
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-(4-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate
CID 130377934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate (CID 21193104) is tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccccc2Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate?
The InChIKey is TYAQADTXSXNLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-23(2,3)26-22(25)24-15-13-19(14-16-24)21-12-8-7-11-20(21)17-18-9-5-4-6-10-18/h4-12,19H,13-17H2,1-3H3.
What are the key properties of tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate?
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 21193104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).