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

C8H17NO6P2 — CID 15234319

IUPAC(5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid
SMILESO=P(O)(O)C1(P(=O)(O)O)CCC2NCCCC21
InChIInChI=1S/C8H17NO6P2/c10-16(11,12)8(17(13,14)15)4-3-7-6(8)2-1-5-9-7/h6-7,9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyMGKRHZAXEDZCTD-UHFFFAOYSA-N
MW285.17 g/mol
LogP0.20
Rot. Bonds2

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

(5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid (PubChem CID 15234319) has the molecular formula C8H17NO6P2 and a molecular weight of 285.17 g/mol. Its IUPAC name is (5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid.

Molecular Properties

Compound Name(5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid
PubChem CID15234319
Molecular FormulaC8H17NO6P2
Molecular Weight285.17 g/mol
Exact Mass285.05
IUPAC Name(5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid
SMILESO=P(O)(O)C1(P(=O)(O)O)CCC2NCCCC21
InChIInChI=1S/C8H17NO6P2/c10-16(11,12)8(17(13,14)15)4-3-7-6(8)2-1-5-9-7/h6-7,9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyMGKRHZAXEDZCTD-UHFFFAOYSA-N
XLogP0.20
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid
CID 15234320
(4aS,5R,8aS)-5-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol
CID 130792375
1',1',2',2'-tetramethylspiro[2,3,4,4a,6,7,8,8a-octahydro-1H-quinoline-5,3'-cyclopropane]
CID 140941153
[(2R)-pyrrolidin-2-yl]phosphonic acid
CID 53355435
pyrrolidin-2-ylphosphonic acid;hydrate
CID 168869998
2-(2-fluoro-2-methylcyclopentyl)piperidine
CID 131137648
7,7-dimethyl-1,2,3,4,4a,5,6,8,9,9a-decahydrocyclohepta[b]pyridine
CID 143671086
(2-methylpiperidin-3-yl)phosphonic acid
CID 138723768
2-pyrrolidin-2-ylpiperidine
CID 14810994
2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine
CID 58044710
[(2S)-piperidin-2-yl]phosphonic acid
CID 11829783
piperidin-2-ylphosphonic acid
CID 2785326

Frequently Asked Questions

What is the IUPAC name of (5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid?
The IUPAC name of (5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid (CID 15234319) is (5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid.
What is the SMILES notation for (5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid?
The canonical SMILES for (5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid is O=P(O)(O)C1(P(=O)(O)O)CCC2NCCCC21.
What is the InChIKey of (5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid?
The InChIKey is MGKRHZAXEDZCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO6P2/c10-16(11,12)8(17(13,14)15)4-3-7-6(8)2-1-5-9-7/h6-7,9H,1-5H2,(H2,10,11,12)(H2,13,14,15).
What are the key properties of (5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid?
(5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid has a molecular weight of 285.17 g/mol, XLogP of 0.20, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phosphono-1,2,3,4,4a,6,7,7a-octahydrocyclopenta[b]pyridin-5-yl)phosphonic acid is sourced from PubChem (CID 15234319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).