[3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid

C9H21NO7P2 — CID 157374692

IUPAC[3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid
SMILESCN1CCCCC1C(O)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21NO7P2/c1-10-5-3-2-4-7(10)8(11)6-9(18(12,13)14)19(15,16)17/h7-9,11H,2-6H2,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyBKEJDVLBPPGRLD-UHFFFAOYSA-N
MW317.22 g/mol
LogP-0.10
Rot. Bonds5

About [3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid

[3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid (PubChem CID 157374692) has the molecular formula C9H21NO7P2 and a molecular weight of 317.22 g/mol. Its IUPAC name is [3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid
PubChem CID157374692
Molecular FormulaC9H21NO7P2
Molecular Weight317.22 g/mol
Exact Mass317.08
IUPAC Name[3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid
SMILESCN1CCCCC1C(O)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21NO7P2/c1-10-5-3-2-4-7(10)8(11)6-9(18(12,13)14)19(15,16)17/h7-9,11H,2-6H2,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyBKEJDVLBPPGRLD-UHFFFAOYSA-N
XLogP-0.10
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(2R)-1-methylpyrrolidin-2-yl]propan-1-ol;(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]propan-1-ol
CID 165045426
(1R)-1-[(2R)-1-methylpyrrolidin-2-yl]ethanol
CID 155904197
ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)
CID 159344358
2-(difluoromethyl)-1-methylazepane
CID 123397217
(1-methylpiperidin-2-yl)methyl dihydrogen phosphate
CID 71057563
1-methyl-2-(2-methylpentan-3-yl)piperidine
CID 167033020
[(2S)-1-methylpiperidin-2-yl]-phenylmethanol
CID 67164631
hydroxy-[(2S)-1-methylpyrrolidin-2-yl]methanesulfonic acid;tungsten
CID 59075961
2-fluoro-2-(1-methylpyrrolidin-2-yl)ethanol
CID 105429072
(2S)-2-[(2R)-but-3-en-2-yl]-1-methylpiperidine
CID 102326183
1-(1-methylazepan-2-yl)propan-2-ol
CID 114338740
(1R)-1-[(2S)-1-(2-hydroxyethyl)piperidin-2-yl]ethanol
CID 129414162

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid (CID 157374692) is [3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid is CN1CCCCC1C(O)CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid?
The InChIKey is BKEJDVLBPPGRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO7P2/c1-10-5-3-2-4-7(10)8(11)6-9(18(12,13)14)19(15,16)17/h7-9,11H,2-6H2,1H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid?
[3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid has a molecular weight of 317.22 g/mol, XLogP of -0.10, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 157374692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).