(1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid

C8H19NO6P2 — CID 4534880

IUPAC(1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid
SMILESO=P(O)(O)CC(CN1CCCCC1)P(=O)(O)O
InChIInChI=1S/C8H19NO6P2/c10-16(11,12)7-8(17(13,14)15)6-9-4-2-1-3-5-9/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyBDFDPJWKVVJPPF-UHFFFAOYSA-N
MW287.19 g/mol
LogP0.20
Rot. Bonds5

About (1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid

(1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid (PubChem CID 4534880) has the molecular formula C8H19NO6P2 and a molecular weight of 287.19 g/mol. Its IUPAC name is (1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid
PubChem CID4534880
Molecular FormulaC8H19NO6P2
Molecular Weight287.19 g/mol
Exact Mass287.07
IUPAC Name(1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid
SMILESO=P(O)(O)CC(CN1CCCCC1)P(=O)(O)O
InChIInChI=1S/C8H19NO6P2/c10-16(11,12)7-8(17(13,14)15)6-9-4-2-1-3-5-9/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyBDFDPJWKVVJPPF-UHFFFAOYSA-N
XLogP0.20
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Bis-phosphono-methyl)-piperidinium
CID 406061
Methyl(piperidin-1-ylmethyl)phosphinic acid
CID 691194
(1-Hydroxy-1-phosphono-3-piperidin-1-ylpropyl)phosphonic acid
CID 11066627
[(2-Methylpiperidin-1-yl)methylene]bis(phosphonic acid)
CID 5276560
Phosphonic acid, [(2,6-dimethyl-1-piperidinyl)methylene]bis-
CID 5277471
[(2-Ethylpiperidin-1-yl)methylene]bis(phosphonic acid)
CID 11231509
[(3,5-Dimethylpiperidin-1-yl)methylene]bis(phosphonic acid)
CID 24202639
Piperidin-1-ylmethylphosphonic acid
CID 4491457
Piperidin-1-ylmethyl-phosphinic acid
CID 6347386
(1-Phosphono-2-piperidin-1-ylethyl)phosphonic acid
CID 13211566
[(Dihexylamino)-phosphonomethyl]phosphonic acid
CID 15918590
[2-(4-Methylpiperidin-1-yl)-1-phosphonoethyl]phosphonic acid
CID 19689025

Frequently Asked Questions

What is the IUPAC name of (1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid?
The IUPAC name of (1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid (CID 4534880) is (1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid.
What is the SMILES notation for (1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid?
The canonical SMILES for (1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid is O=P(O)(O)CC(CN1CCCCC1)P(=O)(O)O.
What is the InChIKey of (1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid?
The InChIKey is BDFDPJWKVVJPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6P2/c10-16(11,12)7-8(17(13,14)15)6-9-4-2-1-3-5-9/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15).
What are the key properties of (1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid?
(1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid has a molecular weight of 287.19 g/mol, XLogP of 0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphono-3-piperidin-1-ylpropan-2-yl)phosphonic acid is sourced from PubChem (CID 4534880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).