methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate

C17H19NO2 — CID 135067960

IUPACmethyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(CC(C)C)cnc1-c1ccccc1
InChIInChI=1S/C17H19NO2/c1-12(2)9-13-10-15(17(19)20-3)16(18-11-13)14-7-5-4-6-8-14/h4-8,10-12H,9H2,1-3H3
InChIKeyBPGHGWRKJHTGKF-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.73
Rot. Bonds4

About methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate

methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate (PubChem CID 135067960) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
PubChem CID135067960
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Namemethyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(CC(C)C)cnc1-c1ccccc1
InChIInChI=1S/C17H19NO2/c1-12(2)9-13-10-15(17(19)20-3)16(18-11-13)14-7-5-4-6-8-14/h4-8,10-12H,9H2,1-3H3
InChIKeyBPGHGWRKJHTGKF-UHFFFAOYSA-N
XLogP3.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate?
The IUPAC name of methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate (CID 135067960) is methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate is COC(=O)c1cc(CC(C)C)cnc1-c1ccccc1.
What is the InChIKey of methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate?
The InChIKey is BPGHGWRKJHTGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12(2)9-13-10-15(17(19)20-3)16(18-11-13)14-7-5-4-6-8-14/h4-8,10-12H,9H2,1-3H3.
What are the key properties of methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate?
methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylpropyl)-2-phenylpyridine-3-carboxylate is sourced from PubChem (CID 135067960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).