[4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate

C21H24NO6P — CID 90364535

IUPAC[4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate
SMILESCC(=O)C(c1ccccc1)C1CCCCN1C(=O)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C21H24NO6P/c1-15(23)20(16-7-3-2-4-8-16)19-9-5-6-14-22(19)21(24)17-10-12-18(13-11-17)28-29(25,26)27/h2-4,7-8,10-13,19-20H,5-6,9,14H2,1H3,(H2,25,26,27)
InChIKeyHPQUOQKCGNNJLP-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.53
Rot. Bonds6

About [4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate

[4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate (PubChem CID 90364535) has the molecular formula C21H24NO6P and a molecular weight of 417.40 g/mol. Its IUPAC name is [4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate
PubChem CID90364535
Molecular FormulaC21H24NO6P
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC Name[4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate
SMILESCC(=O)C(c1ccccc1)C1CCCCN1C(=O)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C21H24NO6P/c1-15(23)20(16-7-3-2-4-8-16)19-9-5-6-14-22(19)21(24)17-10-12-18(13-11-17)28-29(25,26)27/h2-4,7-8,10-13,19-20H,5-6,9,14H2,1H3,(H2,25,26,27)
InChIKeyHPQUOQKCGNNJLP-UHFFFAOYSA-N
XLogP3.53
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.53
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

[2-(1-phenoxyethyl)piperidin-1-yl]-phenylmethanone
CID 90696413
[(2S)-2-(dimethoxymethyl)piperidin-1-yl]-phenylmethanone
CID 44540070
phosphonooxymethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 71244658
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
[2-(1-aminoethyl)piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone;hydrochloride
CID 119435796
N-[4-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]benzamide
CID 119436674
[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 2532732
2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid
CID 178113845
(2R)-2-hydroxy-2-[(2S)-1-(4-phenylmethoxybenzoyl)pyrrolidin-2-yl]acetic acid
CID 18635784
[2-(1-aminoethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119436639
(2S)-1-[4-[(1R)-1-phenylethoxy]benzoyl]pyrrolidine-2-carboxamide
CID 99834604
(2S)-1-[4-[(1S)-1-phenylethoxy]benzoyl]pyrrolidine-2-carboxamide
CID 99834603

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate (CID 90364535) is [4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate is CC(=O)C(c1ccccc1)C1CCCCN1C(=O)c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate?
The InChIKey is HPQUOQKCGNNJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO6P/c1-15(23)20(16-7-3-2-4-8-16)19-9-5-6-14-22(19)21(24)17-10-12-18(13-11-17)28-29(25,26)27/h2-4,7-8,10-13,19-20H,5-6,9,14H2,1H3,(H2,25,26,27).
What are the key properties of [4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate?
[4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate has a molecular weight of 417.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-oxo-1-phenylpropyl)piperidine-1-carbonyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 90364535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).