propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate

C10H15NO2 — CID 101137422

IUPACpropan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate
SMILESCC(C)OC(=O)[C@]1(C)C=CCN=C1
InChIInChI=1S/C10H15NO2/c1-8(2)13-9(12)10(3)5-4-6-11-7-10/h4-5,7-8H,6H2,1-3H3/t10-/m1/s1
InChIKeyOLTWFUPTNZGWPV-SNVBAGLBSA-N
MW181.23 g/mol
LogP1.58
Rot. Bonds2

About propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate

propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate (PubChem CID 101137422) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate
PubChem CID101137422
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namepropan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate
SMILESCC(C)OC(=O)[C@]1(C)C=CCN=C1
InChIInChI=1S/C10H15NO2/c1-8(2)13-9(12)10(3)5-4-6-11-7-10/h4-5,7-8H,6H2,1-3H3/t10-/m1/s1
InChIKeyOLTWFUPTNZGWPV-SNVBAGLBSA-N
XLogP1.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate?
The IUPAC name of propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate (CID 101137422) is propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate is CC(C)OC(=O)[C@]1(C)C=CCN=C1.
What is the InChIKey of propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate?
The InChIKey is OLTWFUPTNZGWPV-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8(2)13-9(12)10(3)5-4-6-11-7-10/h4-5,7-8H,6H2,1-3H3/t10-/m1/s1.
What are the key properties of propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate?
propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate is sourced from PubChem (CID 101137422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).