benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate

C37H39NO5 — CID 102144017

IUPACbenzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C37H39NO5/c1-2-15-33-35(41-26-30-18-9-4-10-19-30)36(42-27-31-20-11-5-12-21-31)34(40-25-29-16-7-3-8-17-29)24-38(33)37(39)43-28-32-22-13-6-14-23-32/h2-14,16-23,33-36H,1,15,24-28H2/t33-,34+,35-,36-/m0/s1
InChIKeyYYHDIQHCMDAWAZ-WLPVSNDTSA-N
MW577.72 g/mol
LogP7.34
Rot. Bonds13

About benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate

benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate (PubChem CID 102144017) has the molecular formula C37H39NO5 and a molecular weight of 577.72 g/mol. Its IUPAC name is benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
PubChem CID102144017
Molecular FormulaC37H39NO5
Molecular Weight577.72 g/mol
Exact Mass577.28
IUPAC Namebenzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C37H39NO5/c1-2-15-33-35(41-26-30-18-9-4-10-19-30)36(42-27-31-20-11-5-12-21-31)34(40-25-29-16-7-3-8-17-29)24-38(33)37(39)43-28-32-22-13-6-14-23-32/h2-14,16-23,33-36H,1,15,24-28H2/t33-,34+,35-,36-/m0/s1
InChIKeyYYHDIQHCMDAWAZ-WLPVSNDTSA-N
XLogP7.34
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate (CID 102144017) is benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate is C=CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is YYHDIQHCMDAWAZ-WLPVSNDTSA-N. The full InChI is InChI=1S/C37H39NO5/c1-2-15-33-35(41-26-30-18-9-4-10-19-30)36(42-27-31-20-11-5-12-21-31)34(40-25-29-16-7-3-8-17-29)24-38(33)37(39)43-28-32-22-13-6-14-23-32/h2-14,16-23,33-36H,1,15,24-28H2/t33-,34+,35-,36-/m0/s1.
What are the key properties of benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate?
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 577.72 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 102144017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).