dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate

C22H25NO5 — CID 54462368

IUPACdimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1NC(c2ccccc2)C(C(=O)OC)C1COCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-26-21(24)18-17(14-28-13-15-9-5-3-6-10-15)20(22(25)27-2)23-19(18)16-11-7-4-8-12-16/h3-12,17-20,23H,13-14H2,1-2H3
InChIKeyXCMKVLFQOJGHJV-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.49
Rot. Bonds7

About dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate

dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 54462368) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID54462368
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namedimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1NC(c2ccccc2)C(C(=O)OC)C1COCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-26-21(24)18-17(14-28-13-15-9-5-3-6-10-15)20(22(25)27-2)23-19(18)16-11-7-4-8-12-16/h3-12,17-20,23H,13-14H2,1-2H3
InChIKeyXCMKVLFQOJGHJV-UHFFFAOYSA-N
XLogP2.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate (CID 54462368) is dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate is COC(=O)C1NC(c2ccccc2)C(C(=O)OC)C1COCc1ccccc1.
What is the InChIKey of dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is XCMKVLFQOJGHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-26-21(24)18-17(14-28-13-15-9-5-3-6-10-15)20(22(25)27-2)23-19(18)16-11-7-4-8-12-16/h3-12,17-20,23H,13-14H2,1-2H3.
What are the key properties of dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 383.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 54462368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).