benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate

C20H21NO5 — CID 14523424

IUPACbenzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c22-12-17-19(25-13-15-7-3-1-4-8-15)18(23)11-21(17)20(24)26-14-16-9-5-2-6-10-16/h1-10,12,17-19,23H,11,13-14H2/t17-,18-,19-/m1/s1
InChIKeyBFSLBUYNBZNVCY-GUDVDZBRSA-N
MW355.39 g/mol
LogP2.15
Rot. Bonds6

About benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate

benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 14523424) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID14523424
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namebenzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c22-12-17-19(25-13-15-7-3-1-4-8-15)18(23)11-21(17)20(24)26-14-16-9-5-2-6-10-16/h1-10,12,17-19,23H,11,13-14H2/t17-,18-,19-/m1/s1
InChIKeyBFSLBUYNBZNVCY-GUDVDZBRSA-N
XLogP2.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-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,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate (CID 14523424) is benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate is O=C[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is BFSLBUYNBZNVCY-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H21NO5/c22-12-17-19(25-13-15-7-3-1-4-8-15)18(23)11-21(17)20(24)26-14-16-9-5-2-6-10-16/h1-10,12,17-19,23H,11,13-14H2/t17-,18-,19-/m1/s1.
What are the key properties of benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate?
benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4R)-2-formyl-4-hydroxy-3-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 14523424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).