benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C35H37NO6 — CID 67157303

IUPACbenzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C35H37NO6/c37-33-31(25-39-21-27-13-5-1-6-14-27)36(35(38)42-24-30-19-11-4-12-20-30)32(26-40-22-28-15-7-2-8-16-28)34(33)41-23-29-17-9-3-10-18-29/h1-20,31-34,37H,21-26H2/t31-,32-,33-,34-/m1/s1
InChIKeyRJQVSLHJGYAZDS-YFRBGRBWSA-N
MW567.68 g/mol
LogP5.76
Rot. Bonds13

About benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate

benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 67157303) has the molecular formula C35H37NO6 and a molecular weight of 567.68 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID67157303
Molecular FormulaC35H37NO6
Molecular Weight567.68 g/mol
Exact Mass567.26
IUPAC Namebenzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C35H37NO6/c37-33-31(25-39-21-27-13-5-1-6-14-27)36(35(38)42-24-30-19-11-4-12-20-30)32(26-40-22-28-15-7-2-8-16-28)34(33)41-23-29-17-9-3-10-18-29/h1-20,31-34,37H,21-26H2/t31-,32-,33-,34-/m1/s1
InChIKeyRJQVSLHJGYAZDS-YFRBGRBWSA-N
XLogP5.76
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 67157303) is benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RJQVSLHJGYAZDS-YFRBGRBWSA-N. The full InChI is InChI=1S/C35H37NO6/c37-33-31(25-39-21-27-13-5-1-6-14-27)36(35(38)42-24-30-19-11-4-12-20-30)32(26-40-22-28-15-7-2-8-16-28)34(33)41-23-29-17-9-3-10-18-29/h1-20,31-34,37H,21-26H2/t31-,32-,33-,34-/m1/s1.
What are the key properties of benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 567.68 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67157303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).