[(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate

C5H12NO4P — CID 22861265

IUPAC[(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@@H]1CCCN1
InChIInChI=1S/C5H12NO4P/c7-11(8,9)10-4-5-2-1-3-6-5/h5-6H,1-4H2,(H2,7,8,9)/t5-/m0/s1
InChIKeyLAALLJGKPADTSG-YFKPBYRVSA-N
MW181.13 g/mol
LogP-0.15
Rot. Bonds3

About [(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate

[(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 22861265) has the molecular formula C5H12NO4P and a molecular weight of 181.13 g/mol. Its IUPAC name is [(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate
PubChem CID22861265
Molecular FormulaC5H12NO4P
Molecular Weight181.13 g/mol
Exact Mass181.05
IUPAC Name[(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@@H]1CCCN1
InChIInChI=1S/C5H12NO4P/c7-11(8,9)10-4-5-2-1-3-6-5/h5-6H,1-4H2,(H2,7,8,9)/t5-/m0/s1
InChIKeyLAALLJGKPADTSG-YFKPBYRVSA-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 [(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate (CID 22861265) is [(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@@H]1CCCN1.
What is the InChIKey of [(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate?
The InChIKey is LAALLJGKPADTSG-YFKPBYRVSA-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)/t5-/m0/s1.
What are the key properties of [(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate?
[(2S)-pyrrolidin-2-yl]methyl 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 [(2S)-pyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 22861265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).