3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one

C13H22N2O — CID 104788342

IUPAC3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one
SMILESCC(C)N1CCC(CNC2=CC(=O)CC2)C1
InChIInChI=1S/C13H22N2O/c1-10(2)15-6-5-11(9-15)8-14-12-3-4-13(16)7-12/h7,10-11,14H,3-6,8-9H2,1-2H3
InChIKeyJUMMOYYLGPIXDS-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.55
Rot. Bonds4

About 3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one

3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one (PubChem CID 104788342) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one
PubChem CID104788342
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one
SMILESCC(C)N1CCC(CNC2=CC(=O)CC2)C1
InChIInChI=1S/C13H22N2O/c1-10(2)15-6-5-11(9-15)8-14-12-3-4-13(16)7-12/h7,10-11,14H,3-6,8-9H2,1-2H3
InChIKeyJUMMOYYLGPIXDS-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one?
The IUPAC name of 3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one (CID 104788342) is 3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one is CC(C)N1CCC(CNC2=CC(=O)CC2)C1.
What is the InChIKey of 3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one?
The InChIKey is JUMMOYYLGPIXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-10(2)15-6-5-11(9-15)8-14-12-3-4-13(16)7-12/h7,10-11,14H,3-6,8-9H2,1-2H3.
What are the key properties of 3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one?
3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]cyclopent-2-en-1-one is sourced from PubChem (CID 104788342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).