[(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid

C13H21NO6P2 — CID 14966653

IUPAC[(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(N1CCC(Cc2ccccc2)CC1)P(=O)(O)O
InChIInChI=1S/C13H21NO6P2/c15-21(16,17)13(22(18,19)20)14-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyXLSYISJLJBINOA-UHFFFAOYSA-N
MW349.26 g/mol
LogP1.58
Rot. Bonds5

About [(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid

[(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid (PubChem CID 14966653) has the molecular formula C13H21NO6P2 and a molecular weight of 349.26 g/mol. Its IUPAC name is [(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid
PubChem CID14966653
Molecular FormulaC13H21NO6P2
Molecular Weight349.26 g/mol
Exact Mass349.08
IUPAC Name[(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(N1CCC(Cc2ccccc2)CC1)P(=O)(O)O
InChIInChI=1S/C13H21NO6P2/c15-21(16,17)13(22(18,19)20)14-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyXLSYISJLJBINOA-UHFFFAOYSA-N
XLogP1.58
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 51.58
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

2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
4-benzyl-1-propan-2-ylpiperidine
CID 22959492
2-(4-benzylpiperidin-1-yl)-2-phenylacetic acid;hydrochloride
CID 118798723
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
2-(4-benzylpiperidin-1-yl)-2-isocyanoacetamide
CID 123659558
2-(4-benzylpiperidin-1-yl)propan-1-amine
CID 16642433
(2S)-2-(4-benzylpiperidin-1-yl)-N-ethylpropanamide
CID 93328769
1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
CID 13345092
N-(2-aminoethyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119383721
2-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 83052069
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl) hydrogen carbonate
CID 90757299

Frequently Asked Questions

What is the IUPAC name of [(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid (CID 14966653) is [(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid is O=P(O)(O)C(N1CCC(Cc2ccccc2)CC1)P(=O)(O)O.
What is the InChIKey of [(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid?
The InChIKey is XLSYISJLJBINOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6P2/c15-21(16,17)13(22(18,19)20)14-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid?
[(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid has a molecular weight of 349.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-benzylpiperidin-1-yl)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 14966653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).