(2-methyl-1-phenylpropyl) pyridine-2-carboxylate

C16H17NO2 — CID 100987020

IUPAC(2-methyl-1-phenylpropyl) pyridine-2-carboxylate
SMILESCC(C)C(OC(=O)c1ccccn1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-12(2)15(13-8-4-3-5-9-13)19-16(18)14-10-6-7-11-17-14/h3-12,15H,1-2H3
InChIKeyWATJWTZMNVYDJW-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.64
Rot. Bonds4

About (2-methyl-1-phenylpropyl) pyridine-2-carboxylate

(2-methyl-1-phenylpropyl) pyridine-2-carboxylate (PubChem CID 100987020) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (2-methyl-1-phenylpropyl) pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-1-phenylpropyl) pyridine-2-carboxylate
PubChem CID100987020
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(2-methyl-1-phenylpropyl) pyridine-2-carboxylate
SMILESCC(C)C(OC(=O)c1ccccn1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-12(2)15(13-8-4-3-5-9-13)19-16(18)14-10-6-7-11-17-14/h3-12,15H,1-2H3
InChIKeyWATJWTZMNVYDJW-UHFFFAOYSA-N
XLogP3.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-aminoethyl pyridine-2-carboxylate
CID 141264689
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 8860466
[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate
CID 101499826
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] pyridine-2-carboxylate
CID 9412619
(2-methyl-1-phenylpropyl) N-propan-2-ylcarbamate
CID 101083275
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] pyridine-2-carboxylate
CID 8860436
1-aminobutyl pyridine-2-carboxylate
CID 174954272
1-phenylethyl 6-fluoropyridine-2-carboxylate
CID 115498889
4-tri(propan-2-yl)silyloxybutan-2-yl pyridine-2-carboxylate
CID 100987019
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
ethyl pyridine-2-carboxylate
CID 17307
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylpropyl) pyridine-2-carboxylate?
The IUPAC name of (2-methyl-1-phenylpropyl) pyridine-2-carboxylate (CID 100987020) is (2-methyl-1-phenylpropyl) pyridine-2-carboxylate.
What is the SMILES notation for (2-methyl-1-phenylpropyl) pyridine-2-carboxylate?
The canonical SMILES for (2-methyl-1-phenylpropyl) pyridine-2-carboxylate is CC(C)C(OC(=O)c1ccccn1)c1ccccc1.
What is the InChIKey of (2-methyl-1-phenylpropyl) pyridine-2-carboxylate?
The InChIKey is WATJWTZMNVYDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12(2)15(13-8-4-3-5-9-13)19-16(18)14-10-6-7-11-17-14/h3-12,15H,1-2H3.
What are the key properties of (2-methyl-1-phenylpropyl) pyridine-2-carboxylate?
(2-methyl-1-phenylpropyl) pyridine-2-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenylpropyl) pyridine-2-carboxylate is sourced from PubChem (CID 100987020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).