3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate

C22H22N2O5 — CID 59026582

IUPAC3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate
SMILES[C-]#[N+]COc1cccc(CC2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C22H22N2O5/c1-23-15-28-19-10-6-7-16(12-19)11-17-13-24(14-20(17)21(25)27-2)22(26)29-18-8-4-3-5-9-18/h3-10,12,17,20H,11,13-15H2,2H3/t17?,20-/m0/s1
InChIKeyCLSYCUBINRWYCJ-OZBJMMHXSA-N
MW394.43 g/mol
LogP3.40
Rot. Bonds6

About 3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate

3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate (PubChem CID 59026582) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate
PubChem CID59026582
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate
SMILES[C-]#[N+]COc1cccc(CC2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)OC)c1
InChIInChI=1S/C22H22N2O5/c1-23-15-28-19-10-6-7-16(12-19)11-17-13-24(14-20(17)21(25)27-2)22(26)29-18-8-4-3-5-9-18/h3-10,12,17,20H,11,13-15H2,2H3/t17?,20-/m0/s1
InChIKeyCLSYCUBINRWYCJ-OZBJMMHXSA-N
XLogP3.40
TPSA69.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate (CID 59026582) is 3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate is [C-]#[N+]COc1cccc(CC2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)OC)c1.
What is the InChIKey of 3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is CLSYCUBINRWYCJ-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-23-15-28-19-10-6-7-16(12-19)11-17-13-24(14-20(17)21(25)27-2)22(26)29-18-8-4-3-5-9-18/h3-10,12,17,20H,11,13-15H2,2H3/t17?,20-/m0/s1.
What are the key properties of 3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 59026582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).