(E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

C13H23N3O — CID 167088464

IUPAC(E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESC[C@H]1CN(C(=O)/C=C/CN2CCCC2)CCN1
InChIInChI=1S/C13H23N3O/c1-12-11-16(10-6-14-12)13(17)5-4-9-15-7-2-3-8-15/h4-5,12,14H,2-3,6-11H2,1H3/b5-4+/t12-/m0/s1
InChIKeyOUYHPOHHHWTNBK-ITKZLYELSA-N
MW237.35 g/mol
LogP0.46
Rot. Bonds3

About (E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

(E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 167088464) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID167088464
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESC[C@H]1CN(C(=O)/C=C/CN2CCCC2)CCN1
InChIInChI=1S/C13H23N3O/c1-12-11-16(10-6-14-12)13(17)5-4-9-15-7-2-3-8-15/h4-5,12,14H,2-3,6-11H2,1H3/b5-4+/t12-/m0/s1
InChIKeyOUYHPOHHHWTNBK-ITKZLYELSA-N
XLogP0.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,4-dipyrrolidin-1-ylbut-2-en-1-one
CID 126491189
(E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one
CID 70888666
[(3S)-3-methylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 104976372
cyclobutyl-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427984
1-(3-methylpiperazin-1-yl)ethanone
CID 10749289
cyclopropyl-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427815
2-amino-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 130636624
1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one
CID 104976240
1-(3-methylpiperazin-1-yl)but-2-yn-1-one
CID 107990484
1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 11355735
1-(1-methyl-7-azabicyclo[2.2.1]heptan-7-yl)-2-(3-methylpiperazin-1-yl)ethane-1,2-dione
CID 166269992
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[(3S)-3-methylpiperazin-1-yl]ethane-1,2-dione
CID 166238441

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (CID 167088464) is (E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is C[C@H]1CN(C(=O)/C=C/CN2CCCC2)CCN1.
What is the InChIKey of (E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is OUYHPOHHHWTNBK-ITKZLYELSA-N. The full InChI is InChI=1S/C13H23N3O/c1-12-11-16(10-6-14-12)13(17)5-4-9-15-7-2-3-8-15/h4-5,12,14H,2-3,6-11H2,1H3/b5-4+/t12-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
(E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 237.35 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 167088464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).