[1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid

C14H24NO5P — CID 70393104

IUPAC[1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid
SMILESCCOC(=O)N1C=CC(P(=O)(O)O)C(C(C)C)=C1C(C)C
InChIInChI=1S/C14H24NO5P/c1-6-20-14(16)15-8-7-11(21(17,18)19)12(9(2)3)13(15)10(4)5/h7-11H,6H2,1-5H3,(H2,17,18,19)
InChIKeyPBDSVDODMZDWEZ-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.08
Rot. Bonds4

About [1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid

[1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid (PubChem CID 70393104) has the molecular formula C14H24NO5P and a molecular weight of 317.32 g/mol. Its IUPAC name is [1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid.

Molecular Properties

Compound Name[1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid
PubChem CID70393104
Molecular FormulaC14H24NO5P
Molecular Weight317.32 g/mol
Exact Mass317.14
IUPAC Name[1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid
SMILESCCOC(=O)N1C=CC(P(=O)(O)O)C(C(C)C)=C1C(C)C
InChIInChI=1S/C14H24NO5P/c1-6-20-14(16)15-8-7-11(21(17,18)19)12(9(2)3)13(15)10(4)5/h7-11H,6H2,1-5H3,(H2,17,18,19)
InChIKeyPBDSVDODMZDWEZ-UHFFFAOYSA-N
XLogP3.08
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
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 [1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid?
The IUPAC name of [1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid (CID 70393104) is [1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid.
What is the SMILES notation for [1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid?
The canonical SMILES for [1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid is CCOC(=O)N1C=CC(P(=O)(O)O)C(C(C)C)=C1C(C)C.
What is the InChIKey of [1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid?
The InChIKey is PBDSVDODMZDWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO5P/c1-6-20-14(16)15-8-7-11(21(17,18)19)12(9(2)3)13(15)10(4)5/h7-11H,6H2,1-5H3,(H2,17,18,19).
What are the key properties of [1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid?
[1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid has a molecular weight of 317.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxycarbonyl-2,3-di(propan-2-yl)-4H-pyridin-4-yl]phosphonic acid is sourced from PubChem (CID 70393104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).