methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate

C25H23NO3 — CID 139148174

IUPACmethyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H23NO3/c1-29-25(28)23-20(17-11-5-2-6-12-17)21(24(27)19-15-9-4-10-16-19)22(26-23)18-13-7-3-8-14-18/h2-16,20-23,26H,1H3/t20-,21-,22+,23+/m0/s1
InChIKeyJPKWLVCFHJRUJN-MYDTUXCISA-N
MW385.46 g/mol
LogP4.16
Rot. Bonds5

About methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate

methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate (PubChem CID 139148174) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate
PubChem CID139148174
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Namemethyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H23NO3/c1-29-25(28)23-20(17-11-5-2-6-12-17)21(24(27)19-15-9-4-10-16-19)22(26-23)18-13-7-3-8-14-18/h2-16,20-23,26H,1H3/t20-,21-,22+,23+/m0/s1
InChIKeyJPKWLVCFHJRUJN-MYDTUXCISA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate (CID 139148174) is methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate?
The InChIKey is JPKWLVCFHJRUJN-MYDTUXCISA-N. The full InChI is InChI=1S/C25H23NO3/c1-29-25(28)23-20(17-11-5-2-6-12-17)21(24(27)19-15-9-4-10-16-19)22(26-23)18-13-7-3-8-14-18/h2-16,20-23,26H,1H3/t20-,21-,22+,23+/m0/s1.
What are the key properties of methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate?
methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 139148174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).