benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate

C36H39NO7 — CID 134863160

IUPACbenzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1[C@@H](O)CO
InChIInChI=1S/C36H39NO7/c38-22-31(39)33-35(43-25-29-17-9-3-10-18-29)34(42-24-28-15-7-2-8-16-28)32(41-23-27-13-5-1-6-14-27)21-37(33)36(40)44-26-30-19-11-4-12-20-30/h1-20,31-35,38-39H,21-26H2/t31-,32?,33?,34?,35+/m0/s1
InChIKeySIUVCXQQYSVAHW-ZNONTTHWSA-N
MW597.71 g/mol
LogP5.12
Rot. Bonds13

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

benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate (PubChem CID 134863160) has the molecular formula C36H39NO7 and a molecular weight of 597.71 g/mol. Its IUPAC name is benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
PubChem CID134863160
Molecular FormulaC36H39NO7
Molecular Weight597.71 g/mol
Exact Mass597.27
IUPAC Namebenzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1[C@@H](O)CO
InChIInChI=1S/C36H39NO7/c38-22-31(39)33-35(43-25-29-17-9-3-10-18-29)34(42-24-28-15-7-2-8-16-28)32(41-23-27-13-5-1-6-14-27)21-37(33)36(40)44-26-30-19-11-4-12-20-30/h1-20,31-35,38-39H,21-26H2/t31-,32?,33?,34?,35+/m0/s1
InChIKeySIUVCXQQYSVAHW-ZNONTTHWSA-N
XLogP5.12
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate (CID 134863160) is benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1[C@@H](O)CO.
What is the InChIKey of benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The InChIKey is SIUVCXQQYSVAHW-ZNONTTHWSA-N. The full InChI is InChI=1S/C36H39NO7/c38-22-31(39)33-35(43-25-29-17-9-3-10-18-29)34(42-24-28-15-7-2-8-16-28)32(41-23-27-13-5-1-6-14-27)21-37(33)36(40)44-26-30-19-11-4-12-20-30/h1-20,31-35,38-39H,21-26H2/t31-,32?,33?,34?,35+/m0/s1.
What are the key properties of benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 134863160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).