[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate

C23H28FN2O5P — CID 91820629

IUPAC[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate
SMILESCc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(OP(=O)(O)O)cc4)[C@H](F)C3)C2=O)cc1
InChIInChI=1S/C23H28FN2O5P/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)27)25-12-10-20(21(24)15-25)18-6-8-19(9-7-18)31-32(28,29)30/h2-9,20-22H,10-15H2,1H3,(H2,28,29,30)/t20-,21+,22+/m0/s1
InChIKeyZPUVTBAQHJFPHE-BHDDXSALSA-N
MW462.46 g/mol
LogP3.40
Rot. Bonds6

About [4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate

[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate (PubChem CID 91820629) has the molecular formula C23H28FN2O5P and a molecular weight of 462.46 g/mol. Its IUPAC name is [4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate
PubChem CID91820629
Molecular FormulaC23H28FN2O5P
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate
SMILESCc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(OP(=O)(O)O)cc4)[C@H](F)C3)C2=O)cc1
InChIInChI=1S/C23H28FN2O5P/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)27)25-12-10-20(21(24)15-25)18-6-8-19(9-7-18)31-32(28,29)30/h2-9,20-22H,10-15H2,1H3,(H2,28,29,30)/t20-,21+,22+/m0/s1
InChIKeyZPUVTBAQHJFPHE-BHDDXSALSA-N
XLogP3.40
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 91820646
(3R)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207324
(3R)-3-[(3R,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207398
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207404
(3R)-3-[(3R,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207523
(R)-3-((3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl)-1-(4-methylbenzyl)pyrrolidin-2-one
CID 118207538
(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 118217204
(3R)-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118217208
[4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 10099368
[4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 10506804
1-Benzyl-3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207277
(3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207278

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate (CID 91820629) is [4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate is Cc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(OP(=O)(O)O)cc4)[C@H](F)C3)C2=O)cc1.
What is the InChIKey of [4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate?
The InChIKey is ZPUVTBAQHJFPHE-BHDDXSALSA-N. The full InChI is InChI=1S/C23H28FN2O5P/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)27)25-12-10-20(21(24)15-25)18-6-8-19(9-7-18)31-32(28,29)30/h2-9,20-22H,10-15H2,1H3,(H2,28,29,30)/t20-,21+,22+/m0/s1.
What are the key properties of [4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate?
[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate has a molecular weight of 462.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 91820629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).