dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate

C21H23NO4 — CID 13169497

IUPACdimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO4/c1-22-18(14-10-6-4-7-11-14)16(20(23)25-2)17(21(24)26-3)19(22)15-12-8-5-9-13-15/h4-13,16-19H,1-3H3/t16-,17-,18-,19-/m0/s1
InChIKeyDANHQNPBAHKDQM-VJANTYMQSA-N
MW353.42 g/mol
LogP2.99
Rot. Bonds4

About dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate

dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate (PubChem CID 13169497) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
PubChem CID13169497
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namedimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO4/c1-22-18(14-10-6-4-7-11-14)16(20(23)25-2)17(21(24)26-3)19(22)15-12-8-5-9-13-15/h4-13,16-19H,1-3H3/t16-,17-,18-,19-/m0/s1
InChIKeyDANHQNPBAHKDQM-VJANTYMQSA-N
XLogP2.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
(2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 10413763
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11119313
methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
CID 23266537
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
(3-methoxycarbonyl-4-phenyl-1-propan-2-ylazetidin-2-ylidene)tungsten
CID 177462596
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 18756318
dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
CID 15314815

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate (CID 13169497) is dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate?
The InChIKey is DANHQNPBAHKDQM-VJANTYMQSA-N. The full InChI is InChI=1S/C21H23NO4/c1-22-18(14-10-6-4-7-11-14)16(20(23)25-2)17(21(24)26-3)19(22)15-12-8-5-9-13-15/h4-13,16-19H,1-3H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate?
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 13169497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).