[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate

C17H24N2O3 — CID 97099449

IUPAC[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)CC#C[C@@H](C)OC(=O)c1cc(C(C)=O)cn1C
InChIInChI=1S/C17H24N2O3/c1-6-19(7-2)10-8-9-13(3)22-17(21)16-11-15(14(4)20)12-18(16)5/h11-13H,6-7,10H2,1-5H3/t13-/m1/s1
InChIKeyOOZZBMKFKFJCCC-CYBMUJFWSA-N
MW304.39 g/mol
LogP2.12
Rot. Bonds6

About [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate

[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate (PubChem CID 97099449) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate
PubChem CID97099449
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)CC#C[C@@H](C)OC(=O)c1cc(C(C)=O)cn1C
InChIInChI=1S/C17H24N2O3/c1-6-19(7-2)10-8-9-13(3)22-17(21)16-11-15(14(4)20)12-18(16)5/h11-13H,6-7,10H2,1-5H3/t13-/m1/s1
InChIKeyOOZZBMKFKFJCCC-CYBMUJFWSA-N
XLogP2.12
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.12
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] 4-acetyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate (CID 97099449) is [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate is CCN(CC)CC#C[C@@H](C)OC(=O)c1cc(C(C)=O)cn1C.
What is the InChIKey of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate?
The InChIKey is OOZZBMKFKFJCCC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-6-19(7-2)10-8-9-13(3)22-17(21)16-11-15(14(4)20)12-18(16)5/h11-13H,6-7,10H2,1-5H3/t13-/m1/s1.
What are the key properties of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate?
[(2R)-5-(diethylamino)pent-3-yn-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.12, 6 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] 4-acetyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 97099449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).