(1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate

C20H22NO4P — CID 6453455

IUPAC(1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate
SMILESO=P(O)(O)OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22NO4P/c22-26(23,24)25-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21/h1-6,10-13H,7-8,15-17H2,(H2,22,23,24)
InChIKeyJYHYNWDPSMBHNH-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.14
Rot. Bonds5

About (1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate

(1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate (PubChem CID 6453455) has the molecular formula C20H22NO4P and a molecular weight of 371.37 g/mol. Its IUPAC name is (1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate
PubChem CID6453455
Molecular FormulaC20H22NO4P
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name(1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate
SMILESO=P(O)(O)OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22NO4P/c22-26(23,24)25-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21/h1-6,10-13H,7-8,15-17H2,(H2,22,23,24)
InChIKeyJYHYNWDPSMBHNH-UHFFFAOYSA-N
XLogP3.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol
CID 3147113
(3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol
CID 831838
(1R)-1-cyclopentyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 750153
1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 24837075
4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
CID 2915878
carbon monoxide;1-(4-chlorophenyl)-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol;bis(cobalt(3+))
CID 5243492
1-[(4S)-4-cyclohexyl-4,5-diphenylpent-2-ynyl]piperidine
CID 97466130
1-(4-cyclohexyl-4,5-diphenylpent-2-ynyl)piperidine
CID 91963143
1-cyclohexyl-1-phenyl-5-piperidin-1-ylpent-3-yn-1-ol
CID 2835415
5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride
CID 52997704
oxalic acid;2-(4-pyrrolidin-1-ylbut-2-ynoxy)isoindole-1,3-dione
CID 21153520
2-cyclohexyl-2-hydroxy-2-phenyl-N-(4-piperidin-1-ylbut-2-ynyl)acetamide
CID 15023468

Frequently Asked Questions

What is the IUPAC name of (1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate?
The IUPAC name of (1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate (CID 6453455) is (1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate.
What is the SMILES notation for (1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate?
The canonical SMILES for (1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate is O=P(O)(O)OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate?
The InChIKey is JYHYNWDPSMBHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO4P/c22-26(23,24)25-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21/h1-6,10-13H,7-8,15-17H2,(H2,22,23,24).
What are the key properties of (1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate?
(1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate has a molecular weight of 371.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-diphenyl-4-pyrrolidin-1-ylbut-2-ynyl) dihydrogen phosphate is sourced from PubChem (CID 6453455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).