methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C33H30NO5P — CID 162416291

IUPACmethyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(C(=O)c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30NO5P/c1-39-33(37)28-21-13-23-34(28)32(36)30(31(35)24-14-5-2-6-15-24)27-20-11-12-22-29(27)40(38,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-12,14-20,22,28,30H,13,21,23H2,1H3/t28-,30?/m0/s1
InChIKeyFCZZKRPEQUYFEH-MBCWZBCWSA-N
MW551.58 g/mol
LogP4.46
Rot. Bonds8

About methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 162416291) has the molecular formula C33H30NO5P and a molecular weight of 551.58 g/mol. Its IUPAC name is methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID162416291
Molecular FormulaC33H30NO5P
Molecular Weight551.58 g/mol
Exact Mass551.19
IUPAC Namemethyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(C(=O)c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30NO5P/c1-39-33(37)28-21-13-23-34(28)32(36)30(31(35)24-14-5-2-6-15-24)27-20-11-12-22-29(27)40(38,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-12,14-20,22,28,30H,13,21,23H2,1H3/t28-,30?/m0/s1
InChIKeyFCZZKRPEQUYFEH-MBCWZBCWSA-N
XLogP4.46
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
methyl (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxylate
CID 139928671
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897501
methyl 1-[2-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylate
CID 43423891
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate
CID 91978394
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 162416291) is methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C(C(=O)c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is FCZZKRPEQUYFEH-MBCWZBCWSA-N. The full InChI is InChI=1S/C33H30NO5P/c1-39-33(37)28-21-13-23-34(28)32(36)30(31(35)24-14-5-2-6-15-24)27-20-11-12-22-29(27)40(38,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-12,14-20,22,28,30H,13,21,23H2,1H3/t28-,30?/m0/s1.
What are the key properties of methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 551.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 162416291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).