benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate

C31H33NO3 — CID 70851267

IUPACbenzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cc2ccccc2)(C(=O)/C=C/CCc2ccccc2)CC1
InChIInChI=1S/C31H33NO3/c33-29(19-11-10-14-26-12-4-1-5-13-26)31(24-27-15-6-2-7-16-27)20-22-32(23-21-31)30(34)35-25-28-17-8-3-9-18-28/h1-9,11-13,15-19H,10,14,20-25H2/b19-11+
InChIKeyYMJHSPXWOTWFOP-YBFXNURJSA-N
MW467.61 g/mol
LogP6.41
Rot. Bonds9

About benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate

benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate (PubChem CID 70851267) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate
PubChem CID70851267
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Namebenzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cc2ccccc2)(C(=O)/C=C/CCc2ccccc2)CC1
InChIInChI=1S/C31H33NO3/c33-29(19-11-10-14-26-12-4-1-5-13-26)31(24-27-15-6-2-7-16-27)20-22-32(23-21-31)30(34)35-25-28-17-8-3-9-18-28/h1-9,11-13,15-19H,10,14,20-25H2/b19-11+
InChIKeyYMJHSPXWOTWFOP-YBFXNURJSA-N
XLogP6.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-[4-(2-phenylethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]acetic acid
CID 101473695
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267
benzyl piperidine-1-carboxylate
CID 158057698
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008

Frequently Asked Questions

What is the IUPAC name of benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate (CID 70851267) is benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)(C(=O)/C=C/CCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate?
The InChIKey is YMJHSPXWOTWFOP-YBFXNURJSA-N. The full InChI is InChI=1S/C31H33NO3/c33-29(19-11-10-14-26-12-4-1-5-13-26)31(24-27-15-6-2-7-16-27)20-22-32(23-21-31)30(34)35-25-28-17-8-3-9-18-28/h1-9,11-13,15-19H,10,14,20-25H2/b19-11+.
What are the key properties of benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate?
benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-benzyl-4-[(E)-5-phenylpent-2-enoyl]piperidine-1-carboxylate is sourced from PubChem (CID 70851267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).