benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate

C36H37NO5 — CID 134850650

IUPACbenzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
SMILESC=CC1[C@@H](OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H37NO5/c1-2-32-34(40-25-29-17-9-4-10-18-29)35(41-26-30-19-11-5-12-20-30)33(39-24-28-15-7-3-8-16-28)23-37(32)36(38)42-27-31-21-13-6-14-22-31/h2-22,32-35H,1,23-27H2/t32?,33?,34-,35?/m1/s1
InChIKeyYNCGNHCGQMILHX-JERBRLGVSA-N
MW563.69 g/mol
LogP6.95
Rot. Bonds12

About benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate

benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate (PubChem CID 134850650) has the molecular formula C36H37NO5 and a molecular weight of 563.69 g/mol. Its IUPAC name is benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
PubChem CID134850650
Molecular FormulaC36H37NO5
Molecular Weight563.69 g/mol
Exact Mass563.27
IUPAC Namebenzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
SMILESC=CC1[C@@H](OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H37NO5/c1-2-32-34(40-25-29-17-9-4-10-18-29)35(41-26-30-19-11-5-12-20-30)33(39-24-28-15-7-3-8-16-28)23-37(32)36(38)42-27-31-21-13-6-14-22-31/h2-22,32-35H,1,23-27H2/t32?,33?,34-,35?/m1/s1
InChIKeyYNCGNHCGQMILHX-JERBRLGVSA-N
XLogP6.95
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate (CID 134850650) is benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate is C=CC1[C@@H](OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The InChIKey is YNCGNHCGQMILHX-JERBRLGVSA-N. The full InChI is InChI=1S/C36H37NO5/c1-2-32-34(40-25-29-17-9-4-10-18-29)35(41-26-30-19-11-5-12-20-30)33(39-24-28-15-7-3-8-16-28)23-37(32)36(38)42-27-31-21-13-6-14-22-31/h2-22,32-35H,1,23-27H2/t32?,33?,34-,35?/m1/s1.
What are the key properties of benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate has a molecular weight of 563.69 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 134850650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).