[3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C10H23NO7P2 — CID 14011705

IUPAC[3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C1CCCCC1
InChIInChI=1S/C10H23NO7P2/c1-11(9-5-3-2-4-6-9)8-7-10(12,19(13,14)15)20(16,17)18/h9,12H,2-8H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyNUVLUAOBTWOEGO-UHFFFAOYSA-N
MW331.24 g/mol
LogP0.64
Rot. Bonds6

About [3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 14011705) has the molecular formula C10H23NO7P2 and a molecular weight of 331.24 g/mol. Its IUPAC name is [3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID14011705
Molecular FormulaC10H23NO7P2
Molecular Weight331.24 g/mol
Exact Mass331.09
IUPAC Name[3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C1CCCCC1
InChIInChI=1S/C10H23NO7P2/c1-11(9-5-3-2-4-6-9)8-7-10(12,19(13,14)15)20(16,17)18/h9,12H,2-8H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyNUVLUAOBTWOEGO-UHFFFAOYSA-N
XLogP0.64
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 50.64
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

Ibandronate
CID 60852
Ibandronate Sodium
CID 23663991
Ibandronate Sodium Anhydrous
CID 23670359
Sdccgsbi-0633790.P001
CID 146015366
Hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
CID 44828485
(1-Hydroxy-1-phosphono-3-piperidin-1-ylpropyl)phosphonic acid
CID 11066627
[1-Hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid
CID 23421500
hydroxy-[(1R)-1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
CID 24868264
[[Cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid
CID 11150772
Ibandronate monohydrate
CID 57520671
(1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate
CID 86820676
Ibandronic Acid-d3
CID 25230517

Frequently Asked Questions

What is the IUPAC name of [3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 14011705) is [3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is CN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C1CCCCC1.
What is the InChIKey of [3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is NUVLUAOBTWOEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO7P2/c1-11(9-5-3-2-4-6-9)8-7-10(12,19(13,14)15)20(16,17)18/h9,12H,2-8H2,1H3,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 331.24 g/mol, XLogP of 0.64, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclohexyl(methyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 14011705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).