methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate

C12H13NO4 — CID 102323950

IUPACmethyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=CC=C[C@@H]1C#CCOC(C)=O
InChIInChI=1S/C12H13NO4/c1-10(14)17-9-5-7-11-6-3-4-8-13(11)12(15)16-2/h3-4,6,8,11H,9H2,1-2H3/t11-/m1/s1
InChIKeyVKUJLGHGUXPWNP-LLVKDONJSA-N
MW235.24 g/mol
LogP1.07
Rot. Bonds1

About methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate

methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate (PubChem CID 102323950) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate
PubChem CID102323950
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=CC=C[C@@H]1C#CCOC(C)=O
InChIInChI=1S/C12H13NO4/c1-10(14)17-9-5-7-11-6-3-4-8-13(11)12(15)16-2/h3-4,6,8,11H,9H2,1-2H3/t11-/m1/s1
InChIKeyVKUJLGHGUXPWNP-LLVKDONJSA-N
XLogP1.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate?
The IUPAC name of methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate (CID 102323950) is methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate is COC(=O)N1C=CC=C[C@@H]1C#CCOC(C)=O.
What is the InChIKey of methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate?
The InChIKey is VKUJLGHGUXPWNP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO4/c1-10(14)17-9-5-7-11-6-3-4-8-13(11)12(15)16-2/h3-4,6,8,11H,9H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate?
methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102323950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).