1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane

C16H27N3O2 — CID 143131369

IUPAC1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane
SMILESCC(=O)C1=CCCN1C(=O)C1NCC/C1=C\CN.CCC
InChIInChI=1S/C13H19N3O2.C3H8/c1-9(17)11-3-2-8-16(11)13(18)12-10(4-6-14)5-7-15-12;1-3-2/h3-4,12,15H,2,5-8,14H2,1H3;3H2,1-2H3/b10-4+;
InChIKeyMTUVJXRBWKPVGF-FCVRUTMISA-N
MW293.41 g/mol
LogP1.35
Rot. Bonds3

About 1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane

1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane (PubChem CID 143131369) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane.

Molecular Properties

Compound Name1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane
PubChem CID143131369
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane
SMILESCC(=O)C1=CCCN1C(=O)C1NCC/C1=C\CN.CCC
InChIInChI=1S/C13H19N3O2.C3H8/c1-9(17)11-3-2-8-16(11)13(18)12-10(4-6-14)5-7-15-12;1-3-2/h3-4,12,15H,2,5-8,14H2,1H3;3H2,1-2H3/b10-4+;
InChIKeyMTUVJXRBWKPVGF-FCVRUTMISA-N
XLogP1.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane?
The IUPAC name of 1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane (CID 143131369) is 1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane.
What is the SMILES notation for 1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane?
The canonical SMILES for 1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane is CC(=O)C1=CCCN1C(=O)C1NCC/C1=C\CN.CCC.
What is the InChIKey of 1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane?
The InChIKey is MTUVJXRBWKPVGF-FCVRUTMISA-N. The full InChI is InChI=1S/C13H19N3O2.C3H8/c1-9(17)11-3-2-8-16(11)13(18)12-10(4-6-14)5-7-15-12;1-3-2/h3-4,12,15H,2,5-8,14H2,1H3;3H2,1-2H3/b10-4+;.
What are the key properties of 1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane?
1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane has a molecular weight of 293.41 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3E)-3-(2-aminoethylidene)pyrrolidine-2-carbonyl]-2,3-dihydropyrrol-5-yl]ethanone;propane is sourced from PubChem (CID 143131369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).