(4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate

C16H15NO4 — CID 881081

IUPAC(4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C16H15NO4/c1-11(2)20-15(18)12-5-7-14(8-6-12)21-16(19)13-4-3-9-17-10-13/h3-11H,1-2H3
InChIKeyOZBUFEKZQCAQSA-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.87
Rot. Bonds4

About (4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate

(4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate (PubChem CID 881081) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate
PubChem CID881081
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C16H15NO4/c1-11(2)20-15(18)12-5-7-14(8-6-12)21-16(19)13-4-3-9-17-10-13/h3-11H,1-2H3
InChIKeyOZBUFEKZQCAQSA-UHFFFAOYSA-N
XLogP2.87
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate?
The IUPAC name of (4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate (CID 881081) is (4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate.
What is the SMILES notation for (4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate?
The canonical SMILES for (4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate is CC(C)OC(=O)c1ccc(OC(=O)c2cccnc2)cc1.
What is the InChIKey of (4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate?
The InChIKey is OZBUFEKZQCAQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11(2)20-15(18)12-5-7-14(8-6-12)21-16(19)13-4-3-9-17-10-13/h3-11H,1-2H3.
What are the key properties of (4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate?
(4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yloxycarbonylphenyl) pyridine-3-carboxylate is sourced from PubChem (CID 881081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).