ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate

C14H24NO5P — CID 11652617

IUPACethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(P(=O)(OC(C)C)OC(C)C)C=C1
InChIInChI=1S/C14H24NO5P/c1-6-18-14(16)15-9-7-13(8-10-15)21(17,19-11(2)3)20-12(4)5/h7-13H,6H2,1-5H3
InChIKeySIHJFBJHZUKNKN-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.90
Rot. Bonds6

About ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate

ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate (PubChem CID 11652617) has the molecular formula C14H24NO5P and a molecular weight of 317.32 g/mol. Its IUPAC name is ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate
PubChem CID11652617
Molecular FormulaC14H24NO5P
Molecular Weight317.32 g/mol
Exact Mass317.14
IUPAC Nameethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(P(=O)(OC(C)C)OC(C)C)C=C1
InChIInChI=1S/C14H24NO5P/c1-6-18-14(16)15-9-7-13(8-10-15)21(17,19-11(2)3)20-12(4)5/h7-13H,6H2,1-5H3
InChIKeySIHJFBJHZUKNKN-UHFFFAOYSA-N
XLogP3.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate (CID 11652617) is ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate is CCOC(=O)N1C=CC(P(=O)(OC(C)C)OC(C)C)C=C1.
What is the InChIKey of ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate?
The InChIKey is SIHJFBJHZUKNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO5P/c1-6-18-14(16)15-9-7-13(8-10-15)21(17,19-11(2)3)20-12(4)5/h7-13H,6H2,1-5H3.
What are the key properties of ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate?
ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-di(propan-2-yloxy)phosphoryl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 11652617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).