2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate

C20H24N2O4 — CID 102473989

IUPAC2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
SMILESCC(C)COC(=O)c1ccnc(-c2cc(C(=O)OCC(C)C)ccn2)c1
InChIInChI=1S/C20H24N2O4/c1-13(2)11-25-19(23)15-5-7-21-17(9-15)18-10-16(6-8-22-18)20(24)26-12-14(3)4/h5-10,13-14H,11-12H2,1-4H3
InChIKeyHAJMXMJHEZUCJW-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.77
Rot. Bonds7

About 2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate

2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 102473989) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
PubChem CID102473989
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
SMILESCC(C)COC(=O)c1ccnc(-c2cc(C(=O)OCC(C)C)ccn2)c1
InChIInChI=1S/C20H24N2O4/c1-13(2)11-25-19(23)15-5-7-21-17(9-15)18-10-16(6-8-22-18)20(24)26-12-14(3)4/h5-10,13-14H,11-12H2,1-4H3
InChIKeyHAJMXMJHEZUCJW-UHFFFAOYSA-N
XLogP3.77
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of 2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate (CID 102473989) is 2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate is CC(C)COC(=O)c1ccnc(-c2cc(C(=O)OCC(C)C)ccn2)c1.
What is the InChIKey of 2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is HAJMXMJHEZUCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13(2)11-25-19(23)15-5-7-21-17(9-15)18-10-16(6-8-22-18)20(24)26-12-14(3)4/h5-10,13-14H,11-12H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate?
2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 102473989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).