1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate

C29H31NO6 — CID 15454934

IUPAC1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H](CO)N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C29H31NO6/c1-34-28(32)26-24(20-35-18-21-11-5-2-6-12-21)25(17-31)30(27(26)23-15-9-4-10-16-23)29(33)36-19-22-13-7-3-8-14-22/h2-16,24-27,31H,17-20H2,1H3/t24-,25-,26+,27+/m1/s1
InChIKeyJMOYLWSNWFWSNN-XDZXDJIYSA-N
MW489.57 g/mol
LogP4.36
Rot. Bonds9

About 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 15454934) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
PubChem CID15454934
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H](CO)N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C29H31NO6/c1-34-28(32)26-24(20-35-18-21-11-5-2-6-12-21)25(17-31)30(27(26)23-15-9-4-10-16-23)29(33)36-19-22-13-7-3-8-14-22/h2-16,24-27,31H,17-20H2,1H3/t24-,25-,26+,27+/m1/s1
InChIKeyJMOYLWSNWFWSNN-XDZXDJIYSA-N
XLogP4.36
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate (CID 15454934) is 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate is COC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H](CO)N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is JMOYLWSNWFWSNN-XDZXDJIYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-34-28(32)26-24(20-35-18-21-11-5-2-6-12-21)25(17-31)30(27(26)23-15-9-4-10-16-23)29(33)36-19-22-13-7-3-8-14-22/h2-16,24-27,31H,17-20H2,1H3/t24-,25-,26+,27+/m1/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 489.57 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-(hydroxymethyl)-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 15454934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).