benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate

C27H29NO3 — CID 143194856

IUPACbenzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1cccc(C)c1-c1ccccc1C1(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H29NO3/c1-20-9-8-10-21(2)25(20)23-13-6-7-14-24(23)27(30)15-17-28(18-16-27)26(29)31-19-22-11-4-3-5-12-22/h3-14,30H,15-19H2,1-2H3
InChIKeyMFVBEBFRYMZFFG-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.59
Rot. Bonds4

About benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate

benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 143194856) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID143194856
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Namebenzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1cccc(C)c1-c1ccccc1C1(O)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H29NO3/c1-20-9-8-10-21(2)25(20)23-13-6-7-14-24(23)27(30)15-17-28(18-16-27)26(29)31-19-22-11-4-3-5-12-22/h3-14,30H,15-19H2,1-2H3
InChIKeyMFVBEBFRYMZFFG-UHFFFAOYSA-N
XLogP5.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate
CID 18786306
benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
CID 12016071
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 4-oxospiro[2,3-dihydronaphthalene-1,4'-piperidine]-1'-carboxylate
CID 178067886
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl 3-ethyliminospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 70823758
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 54223724
ethyl 4-hydroxy-4-naphthalen-1-ylpiperidine-1-carboxylate
CID 15124802
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate (CID 143194856) is benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate is Cc1cccc(C)c1-c1ccccc1C1(O)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is MFVBEBFRYMZFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-20-9-8-10-21(2)25(20)23-13-6-7-14-24(23)27(30)15-17-28(18-16-27)26(29)31-19-22-11-4-3-5-12-22/h3-14,30H,15-19H2,1-2H3.
What are the key properties of benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(2,6-dimethylphenyl)phenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 143194856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).