[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate

C17H17NO4 — CID 2895243

IUPAC[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate
SMILESCC(C)COC(=O)c1ccccc1OC(=O)c1cccnc1
InChIInChI=1S/C17H17NO4/c1-12(2)11-21-17(20)14-7-3-4-8-15(14)22-16(19)13-6-5-9-18-10-13/h3-10,12H,11H2,1-2H3
InChIKeyGYAGVEALAQJOOA-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.11
Rot. Bonds5

About [2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate

[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate (PubChem CID 2895243) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate
PubChem CID2895243
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate
SMILESCC(C)COC(=O)c1ccccc1OC(=O)c1cccnc1
InChIInChI=1S/C17H17NO4/c1-12(2)11-21-17(20)14-7-3-4-8-15(14)22-16(19)13-6-5-9-18-10-13/h3-10,12H,11H2,1-2H3
InChIKeyGYAGVEALAQJOOA-UHFFFAOYSA-N
XLogP3.11
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate
CID 2895573
[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate
CID 44622730
[3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate
CID 143928369
[2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate
CID 123912051
2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-methylpropyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186357
[3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
CID 29237
[(2S)-2-(2-aminopropanoylamino)-2-phenylethyl] pyridine-3-carboxylate
CID 146220095
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-methylpropyl 2-[[3-(2-aminoacetyl)phenyl]carbamoyloxy]benzoate
CID 170860392

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate?
The IUPAC name of [2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate (CID 2895243) is [2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate is CC(C)COC(=O)c1ccccc1OC(=O)c1cccnc1.
What is the InChIKey of [2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate?
The InChIKey is GYAGVEALAQJOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-12(2)11-21-17(20)14-7-3-4-8-15(14)22-16(19)13-6-5-9-18-10-13/h3-10,12H,11H2,1-2H3.
What are the key properties of [2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate?
[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 2895243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).