pyrrolidin-2-ylmethyl dihydrogen phosphate

C5H12NO4P — CID 19704335

IUPACpyrrolidin-2-ylmethyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1CCCN1
InChIInChI=1S/C5H12NO4P/c7-11(8,9)10-4-5-2-1-3-6-5/h5-6H,1-4H2,(H2,7,8,9)
InChIKeyLAALLJGKPADTSG-UHFFFAOYSA-N
MW181.13 g/mol
LogP-0.15
Rot. Bonds3

About pyrrolidin-2-ylmethyl dihydrogen phosphate

pyrrolidin-2-ylmethyl dihydrogen phosphate (PubChem CID 19704335) has the molecular formula C5H12NO4P and a molecular weight of 181.13 g/mol. Its IUPAC name is pyrrolidin-2-ylmethyl dihydrogen phosphate.

Molecular Properties

Compound Namepyrrolidin-2-ylmethyl dihydrogen phosphate
PubChem CID19704335
Molecular FormulaC5H12NO4P
Molecular Weight181.13 g/mol
Exact Mass181.05
IUPAC Namepyrrolidin-2-ylmethyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1CCCN1
InChIInChI=1S/C5H12NO4P/c7-11(8,9)10-4-5-2-1-3-6-5/h5-6H,1-4H2,(H2,7,8,9)
InChIKeyLAALLJGKPADTSG-UHFFFAOYSA-N
XLogP-0.15
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.13
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-2-ylmethyl dihydrogen phosphate?
The IUPAC name of pyrrolidin-2-ylmethyl dihydrogen phosphate (CID 19704335) is pyrrolidin-2-ylmethyl dihydrogen phosphate.
What is the SMILES notation for pyrrolidin-2-ylmethyl dihydrogen phosphate?
The canonical SMILES for pyrrolidin-2-ylmethyl dihydrogen phosphate is O=P(O)(O)OCC1CCCN1.
What is the InChIKey of pyrrolidin-2-ylmethyl dihydrogen phosphate?
The InChIKey is LAALLJGKPADTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO4P/c7-11(8,9)10-4-5-2-1-3-6-5/h5-6H,1-4H2,(H2,7,8,9).
What are the key properties of pyrrolidin-2-ylmethyl dihydrogen phosphate?
pyrrolidin-2-ylmethyl dihydrogen phosphate has a molecular weight of 181.13 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-ylmethyl dihydrogen phosphate is sourced from PubChem (CID 19704335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).