[1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid

C8H19NO7P2 — CID 19888308

IUPAC[1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid
SMILESCC1CCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C1
InChIInChI=1S/C8H19NO7P2/c1-7-2-4-9(6-7)5-3-8(10,17(11,12)13)18(14,15)16/h7,10H,2-6H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyBTFODJOOSGCXNQ-UHFFFAOYSA-N
MW303.19 g/mol
LogP-0.28
Rot. Bonds5

About [1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid (PubChem CID 19888308) has the molecular formula C8H19NO7P2 and a molecular weight of 303.19 g/mol. Its IUPAC name is [1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid
PubChem CID19888308
Molecular FormulaC8H19NO7P2
Molecular Weight303.19 g/mol
Exact Mass303.06
IUPAC Name[1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid
SMILESCC1CCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C1
InChIInChI=1S/C8H19NO7P2/c1-7-2-4-9(6-7)5-3-8(10,17(11,12)13)18(14,15)16/h7,10H,2-6H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyBTFODJOOSGCXNQ-UHFFFAOYSA-N
XLogP-0.28
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
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 [1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid (CID 19888308) is [1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid is CC1CCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C1.
What is the InChIKey of [1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid?
The InChIKey is BTFODJOOSGCXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO7P2/c1-7-2-4-9(6-7)5-3-8(10,17(11,12)13)18(14,15)16/h7,10H,2-6H2,1H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid has a molecular weight of 303.19 g/mol, XLogP of -0.28, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(3-methylpyrrolidin-1-yl)-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 19888308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).