1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate

C21H22NO6PSe — CID 10553240

IUPAC1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate
SMILESCOC(=O)[C@H]1CC[C@H](C(=O)OC)N1C(=O)OP(=[Se])(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22NO6PSe/c1-26-19(23)17-13-14-18(20(24)27-2)22(17)21(25)28-29(30,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyKVYCCHZIWCUDBS-QZTJIDSGSA-N
MW494.34 g/mol
LogP1.97
Rot. Bonds5

About 1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate

1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate (PubChem CID 10553240) has the molecular formula C21H22NO6PSe and a molecular weight of 494.34 g/mol. Its IUPAC name is 1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate.

Molecular Properties

Compound Name1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate
PubChem CID10553240
Molecular FormulaC21H22NO6PSe
Molecular Weight494.34 g/mol
Exact Mass495.03
IUPAC Name1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate
SMILESCOC(=O)[C@H]1CC[C@H](C(=O)OC)N1C(=O)OP(=[Se])(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22NO6PSe/c1-26-19(23)17-13-14-18(20(24)27-2)22(17)21(25)28-29(30,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyKVYCCHZIWCUDBS-QZTJIDSGSA-N
XLogP1.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 102373546
methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99859379
methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate
CID 166418821
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
methyl 1-phenyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 11492698
methyl 1-tritylazetidine-2-carboxylate
CID 22328406
methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate
CID 53468019
methyl (2S)-5-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 56950772
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203

Frequently Asked Questions

What is the IUPAC name of 1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate?
The IUPAC name of 1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate (CID 10553240) is 1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate.
What is the SMILES notation for 1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate?
The canonical SMILES for 1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate is COC(=O)[C@H]1CC[C@H](C(=O)OC)N1C(=O)OP(=[Se])(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate?
The InChIKey is KVYCCHZIWCUDBS-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H22NO6PSe/c1-26-19(23)17-13-14-18(20(24)27-2)22(17)21(25)28-29(30,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate?
1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate has a molecular weight of 494.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate is sourced from PubChem (CID 10553240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).