1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane

C22H30NO4P — CID 143402441

IUPAC1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane
SMILESCOC(=O)CC(c1ccccc1)C(C(=O)OC(C)(C)C)c1cccnc1.CP
InChIInChI=1S/C21H25NO4.CH5P/c1-21(2,3)26-20(24)19(16-11-8-12-22-14-16)17(13-18(23)25-4)15-9-6-5-7-10-15;1-2/h5-12,14,17,19H,13H2,1-4H3;2H2,1H3
InChIKeySMSGLFASTFNGFW-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.35
Rot. Bonds6

About 1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane

1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane (PubChem CID 143402441) has the molecular formula C22H30NO4P and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane
PubChem CID143402441
Molecular FormulaC22H30NO4P
Molecular Weight403.46 g/mol
Exact Mass403.19
IUPAC Name1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane
SMILESCOC(=O)CC(c1ccccc1)C(C(=O)OC(C)(C)C)c1cccnc1.CP
InChIInChI=1S/C21H25NO4.CH5P/c1-21(2,3)26-20(24)19(16-11-8-12-22-14-16)17(13-18(23)25-4)15-9-6-5-7-10-15;1-2/h5-12,14,17,19H,13H2,1-4H3;2H2,1H3
InChIKeySMSGLFASTFNGFW-UHFFFAOYSA-N
XLogP4.35
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.35
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 1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane (CID 143402441) is 1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane is COC(=O)CC(c1ccccc1)C(C(=O)OC(C)(C)C)c1cccnc1.CP.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane?
The InChIKey is SMSGLFASTFNGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.CH5P/c1-21(2,3)26-20(24)19(16-11-8-12-22-14-16)17(13-18(23)25-4)15-9-6-5-7-10-15;1-2/h5-12,14,17,19H,13H2,1-4H3;2H2,1H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane?
1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane has a molecular weight of 403.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane is sourced from PubChem (CID 143402441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).