(2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid

C9H19NO6P2 — CID 15234320

IUPAC(2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid
SMILESCC1CCC2C(CCC2(P(=O)(O)O)P(=O)(O)O)N1
InChIInChI=1S/C9H19NO6P2/c1-6-2-3-7-8(10-6)4-5-9(7,17(11,12)13)18(14,15)16/h6-8,10H,2-5H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyFKYHIXZGAGOLAY-UHFFFAOYSA-N
MW299.20 g/mol
LogP0.59
Rot. Bonds2

About (2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid

(2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid (PubChem CID 15234320) has the molecular formula C9H19NO6P2 and a molecular weight of 299.20 g/mol. Its IUPAC name is (2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid.

Molecular Properties

Compound Name(2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid
PubChem CID15234320
Molecular FormulaC9H19NO6P2
Molecular Weight299.20 g/mol
Exact Mass299.07
IUPAC Name(2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid
SMILESCC1CCC2C(CCC2(P(=O)(O)O)P(=O)(O)O)N1
InChIInChI=1S/C9H19NO6P2/c1-6-2-3-7-8(10-6)4-5-9(7,17(11,12)13)18(14,15)16/h6-8,10H,2-5H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyFKYHIXZGAGOLAY-UHFFFAOYSA-N
XLogP0.59
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid?
The IUPAC name of (2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid (CID 15234320) is (2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid.
What is the SMILES notation for (2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid?
The canonical SMILES for (2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid is CC1CCC2C(CCC2(P(=O)(O)O)P(=O)(O)O)N1.
What is the InChIKey of (2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid?
The InChIKey is FKYHIXZGAGOLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO6P2/c1-6-2-3-7-8(10-6)4-5-9(7,17(11,12)13)18(14,15)16/h6-8,10H,2-5H2,1H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of (2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid?
(2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid has a molecular weight of 299.20 g/mol, XLogP of 0.59, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid is sourced from PubChem (CID 15234320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).