methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate

C21H28N2O4 — CID 143686027

IUPACmethyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCC/C(C)=C1\C=CC=C(C(C)=O)N1/C=C(\C)C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C21H28N2O4/c1-6-14(2)17-9-7-10-18(16(4)24)23(17)13-15(3)20(25)22-12-8-11-19(22)21(26)27-5/h7,9-10,13,19H,6,8,11-12H2,1-5H3/b15-13+,17-14+
InChIKeyLXLPMORIHQTGQE-MIBLWBGCSA-N
MW372.47 g/mol
LogP3.08
Rot. Bonds5

About methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate

methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 143686027) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID143686027
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namemethyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCC/C(C)=C1\C=CC=C(C(C)=O)N1/C=C(\C)C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C21H28N2O4/c1-6-14(2)17-9-7-10-18(16(4)24)23(17)13-15(3)20(25)22-12-8-11-19(22)21(26)27-5/h7,9-10,13,19H,6,8,11-12H2,1-5H3/b15-13+,17-14+
InChIKeyLXLPMORIHQTGQE-MIBLWBGCSA-N
XLogP3.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate (CID 143686027) is methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate is CC/C(C)=C1\C=CC=C(C(C)=O)N1/C=C(\C)C(=O)N1CCCC1C(=O)OC.
What is the InChIKey of methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is LXLPMORIHQTGQE-MIBLWBGCSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-6-14(2)17-9-7-10-18(16(4)24)23(17)13-15(3)20(25)22-12-8-11-19(22)21(26)27-5/h7,9-10,13,19H,6,8,11-12H2,1-5H3/b15-13+,17-14+.
What are the key properties of methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate?
methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-[(6E)-2-acetyl-6-butan-2-ylidene-1-pyridinyl]-2-methylprop-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 143686027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).