[5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate

C5H12NO5P — CID 68637694

IUPAC[5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC1CNC(CO)C1
InChIInChI=1S/C5H12NO5P/c7-3-4-1-5(2-6-4)11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10)
InChIKeyMUXRCUQEWGMUSI-UHFFFAOYSA-N
MW197.13 g/mol
LogP-1.18
Rot. Bonds3

About [5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate

[5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate (PubChem CID 68637694) has the molecular formula C5H12NO5P and a molecular weight of 197.13 g/mol. Its IUPAC name is [5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate
PubChem CID68637694
Molecular FormulaC5H12NO5P
Molecular Weight197.13 g/mol
Exact Mass197.05
IUPAC Name[5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC1CNC(CO)C1
InChIInChI=1S/C5H12NO5P/c7-3-4-1-5(2-6-4)11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10)
InChIKeyMUXRCUQEWGMUSI-UHFFFAOYSA-N
XLogP-1.18
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate?
The IUPAC name of [5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate (CID 68637694) is [5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate.
What is the SMILES notation for [5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate?
The canonical SMILES for [5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate is O=P(O)(O)OC1CNC(CO)C1.
What is the InChIKey of [5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate?
The InChIKey is MUXRCUQEWGMUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO5P/c7-3-4-1-5(2-6-4)11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10).
What are the key properties of [5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate?
[5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate has a molecular weight of 197.13 g/mol, XLogP of -1.18, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)pyrrolidin-3-yl] dihydrogen phosphate is sourced from PubChem (CID 68637694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).