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

C22H25NO5 — CID 15454932

IUPACdimethyl (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H](C(=O)OC)N[C@H]1c1ccccc1
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/t17-,18-,19-,20-/m0/s1
InChIKeyXCMKVLFQOJGHJV-MUGJNUQGSA-N
MW383.44 g/mol
LogP2.49
Rot. Bonds7

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

dimethyl (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 15454932) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is dimethyl (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID15454932
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namedimethyl (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H](C(=O)OC)N[C@H]1c1ccccc1
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/t17-,18-,19-,20-/m0/s1
InChIKeyXCMKVLFQOJGHJV-MUGJNUQGSA-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 (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate (CID 15454932) is dimethyl (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H](C(=O)OC)N[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is XCMKVLFQOJGHJV-MUGJNUQGSA-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/t17-,18-,19-,20-/m0/s1.
What are the key properties of dimethyl (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate?
dimethyl (2S,3S,4S,5R)-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 (2S,3S,4S,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 15454932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).