[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate

C16H22N2O3 — CID 97236831

IUPAC[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILESCCN(CC)CC#C[C@@H](C)OC(=O)c1ccc(=O)n(C)c1
InChIInChI=1S/C16H22N2O3/c1-5-18(6-2)11-7-8-13(3)21-16(20)14-9-10-15(19)17(4)12-14/h9-10,12-13H,5-6,11H2,1-4H3/t13-/m1/s1
InChIKeyVCRIHMWXDPKYHK-CYBMUJFWSA-N
MW290.36 g/mol
LogP1.28
Rot. Bonds5

About [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate

[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 97236831) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate
PubChem CID97236831
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILESCCN(CC)CC#C[C@@H](C)OC(=O)c1ccc(=O)n(C)c1
InChIInChI=1S/C16H22N2O3/c1-5-18(6-2)11-7-8-13(3)21-16(20)14-9-10-15(19)17(4)12-14/h9-10,12-13H,5-6,11H2,1-4H3/t13-/m1/s1
InChIKeyVCRIHMWXDPKYHK-CYBMUJFWSA-N
XLogP1.28
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate (CID 97236831) is [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate is CCN(CC)CC#C[C@@H](C)OC(=O)c1ccc(=O)n(C)c1.
What is the InChIKey of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is VCRIHMWXDPKYHK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-5-18(6-2)11-7-8-13(3)21-16(20)14-9-10-15(19)17(4)12-14/h9-10,12-13H,5-6,11H2,1-4H3/t13-/m1/s1.
What are the key properties of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate?
[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 97236831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).