(1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate

C10H20NO5P — CID 123549977

IUPAC(1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate
SMILESCCCC(=O)N1CC(C)CC1COP(=O)(O)O
InChIInChI=1S/C10H20NO5P/c1-3-4-10(12)11-6-8(2)5-9(11)7-16-17(13,14)15/h8-9H,3-7H2,1-2H3,(H2,13,14,15)
InChIKeyCUBZKXWCFDWZGX-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.13
Rot. Bonds5

About (1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate

(1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate (PubChem CID 123549977) has the molecular formula C10H20NO5P and a molecular weight of 265.25 g/mol. Its IUPAC name is (1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate
PubChem CID123549977
Molecular FormulaC10H20NO5P
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name(1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate
SMILESCCCC(=O)N1CC(C)CC1COP(=O)(O)O
InChIInChI=1S/C10H20NO5P/c1-3-4-10(12)11-6-8(2)5-9(11)7-16-17(13,14)15/h8-9H,3-7H2,1-2H3,(H2,13,14,15)
InChIKeyCUBZKXWCFDWZGX-UHFFFAOYSA-N
XLogP1.13
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate
CID 122683371
1-[2-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 170768335
1-(2-ethyl-4-methylpyrrolidin-1-yl)-4-(methylamino)butan-1-one
CID 119791886
[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
CID 157104092
1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one
CID 167215140
[(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate
CID 160587216
ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one
CID 177160887
[(2S,4R)-4-methyl-1-[2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
CID 163590278
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
3-(2-aminophenyl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)propan-1-one
CID 120610961
[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 90393267
tert-butyl (2S,4R)-2-(aminooxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 164852122

Frequently Asked Questions

What is the IUPAC name of (1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate?
The IUPAC name of (1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate (CID 123549977) is (1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate.
What is the SMILES notation for (1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate?
The canonical SMILES for (1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate is CCCC(=O)N1CC(C)CC1COP(=O)(O)O.
What is the InChIKey of (1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate?
The InChIKey is CUBZKXWCFDWZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO5P/c1-3-4-10(12)11-6-8(2)5-9(11)7-16-17(13,14)15/h8-9H,3-7H2,1-2H3,(H2,13,14,15).
What are the key properties of (1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate?
(1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate has a molecular weight of 265.25 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butanoyl-4-methylpyrrolidin-2-yl)methyl dihydrogen phosphate is sourced from PubChem (CID 123549977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).