1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate

C38H35NO8 — CID 138970222

About 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate

1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate (PubChem CID 138970222) has the molecular formula C38H35NO8 and a molecular weight of 633.70 g/mol. Its IUPAC name is 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate.

Molecular Properties

• Compound Name: 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate
• PubChem CID: 138970222
• Molecular Formula: C38H35NO8
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.24
• IUPAC Name: 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate
• SMILES: COC(=O)[C@@]12CCC(=O)N1[C@@H](c1ccc(OCc3ccccc3)cc1)[C@@H](C(=O)OCc1ccccc1)[C@H]2C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H35NO8/c1-44-37(43)38-22-21-31(40)39(38)34(29-17-19-30(20-18-29)45-23-26-11-5-2-6-12-26)32(35(41)46-24-27-13-7-3-8-14-27)33(38)36(42)47-25-28-15-9-4-10-16-28/h2-20,32-34H,21-25H2,1H3/t32-,33-,34-,38-/m0/s1
• InChIKey: CNMVRLWXHADGFT-QFOROZRWSA-N
• XLogP: 5.57
• TPSA: 108.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate?

The IUPAC name of 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate (CID 138970222) is 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate.

What is the SMILES notation for 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate?

The canonical SMILES for 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate is COC(=O)[C@@]12CCC(=O)N1[C@@H](c1ccc(OCc3ccccc3)cc1)[C@@H](C(=O)OCc1ccccc1)[C@H]2C(=O)OCc1ccccc1.

What is the InChIKey of 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate?

The InChIKey is CNMVRLWXHADGFT-QFOROZRWSA-N. The full InChI is InChI=1S/C38H35NO8/c1-44-37(43)38-22-21-31(40)39(38)34(29-17-19-30(20-18-29)45-23-26-11-5-2-6-12-26)32(35(41)46-24-27-13-7-3-8-14-27)33(38)36(42)47-25-28-15-9-4-10-16-28/h2-20,32-34H,21-25H2,1H3/t32-,33-,34-,38-/m0/s1.

What are the key properties of 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate?

1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate has a molecular weight of 633.70 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O,2-O-dibenzyl 8-O-methyl (1R,2S,3R,8S)-5-oxo-3-(4-phenylmethoxyphenyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-1,2,8-tricarboxylate is sourced from PubChem (CID 138970222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).