[(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid

C21H25N2O4P — CID 139908650

IUPAC[(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid
SMILESO=C([C@@H]1CCCN1)N1CCC(c2ccccc2)[C@@]1(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C21H25N2O4P/c24-20(19-12-7-14-22-19)23-15-13-18(16-8-3-1-4-9-16)21(23,28(25,26)27)17-10-5-2-6-11-17/h1-6,8-11,18-19,22H,7,12-15H2,(H2,25,26,27)/t18?,19-,21+/m0/s1
InChIKeyDQFIBHPKNLXXRS-IZOREMLJSA-N
MW400.42 g/mol
LogP2.79
Rot. Bonds4

About [(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid

[(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid (PubChem CID 139908650) has the molecular formula C21H25N2O4P and a molecular weight of 400.42 g/mol. Its IUPAC name is [(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid
PubChem CID139908650
Molecular FormulaC21H25N2O4P
Molecular Weight400.42 g/mol
Exact Mass400.16
IUPAC Name[(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid
SMILESO=C([C@@H]1CCCN1)N1CCC(c2ccccc2)[C@@]1(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C21H25N2O4P/c24-20(19-12-7-14-22-19)23-15-13-18(16-8-3-1-4-9-16)21(23,28(25,26)27)17-10-5-2-6-11-17/h1-6,8-11,18-19,22H,7,12-15H2,(H2,25,26,27)/t18?,19-,21+/m0/s1
InChIKeyDQFIBHPKNLXXRS-IZOREMLJSA-N
XLogP2.79
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid
CID 139908660
(3-methyl-3-phenylpyrrolidin-1-yl)-pyrrolidin-2-ylmethanone
CID 119337174
(3,3-diphenylpiperidin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 154900279
(2R)-2-benzyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 129048718
(3-methyl-4-phenylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119336209
2-(2-aminopropanoyl)-3-dibenzylphosphoryl-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 70475419
1,3-dihydroisoindol-2-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 119320268
(3-methyl-3-phenylpiperidin-1-yl)-piperidin-2-ylmethanone;hydrochloride
CID 119325537
1-azaspiro[3.3]heptan-1-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 130643737
(2-phenylmorpholin-4-yl)-piperidin-2-ylmethanone
CID 60962617
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-pyrrolidin-2-ylmethanone
CID 60715502
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 61163331

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid?
The IUPAC name of [(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid (CID 139908650) is [(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid.
What is the SMILES notation for [(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid?
The canonical SMILES for [(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid is O=C([C@@H]1CCCN1)N1CCC(c2ccccc2)[C@@]1(c1ccccc1)P(=O)(O)O.
What is the InChIKey of [(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid?
The InChIKey is DQFIBHPKNLXXRS-IZOREMLJSA-N. The full InChI is InChI=1S/C21H25N2O4P/c24-20(19-12-7-14-22-19)23-15-13-18(16-8-3-1-4-9-16)21(23,28(25,26)27)17-10-5-2-6-11-17/h1-6,8-11,18-19,22H,7,12-15H2,(H2,25,26,27)/t18?,19-,21+/m0/s1.
What are the key properties of [(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid?
[(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid has a molecular weight of 400.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-diphenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid is sourced from PubChem (CID 139908650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).