3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one

C13H17N3O2 — CID 100753672

IUPAC3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CC[C@H](Oc2cnccn2)C1
InChIInChI=1S/C13H17N3O2/c1-10(2)7-13(17)16-6-3-11(9-16)18-12-8-14-4-5-15-12/h4-5,7-8,11H,3,6,9H2,1-2H3/t11-/m0/s1
InChIKeyBFTZNFPJSOSROE-NSHDSACASA-N
MW247.30 g/mol
LogP1.42
Rot. Bonds3

About 3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one

3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one (PubChem CID 100753672) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one
PubChem CID100753672
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CC[C@H](Oc2cnccn2)C1
InChIInChI=1S/C13H17N3O2/c1-10(2)7-13(17)16-6-3-11(9-16)18-12-8-14-4-5-15-12/h4-5,7-8,11H,3,6,9H2,1-2H3/t11-/m0/s1
InChIKeyBFTZNFPJSOSROE-NSHDSACASA-N
XLogP1.42
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-pyrazin-2-yloxypyrrolidine-1-carboxylic acid
CID 134496966
(E)-3-phenyl-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90636129
ethyl 2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)acetate
CID 90636072
(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90636130
(E)-3-(furan-2-yl)-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100752927
cyclohex-3-en-1-yl-(3-pyrazin-2-yloxypyrrolidin-1-yl)methanone
CID 91626673
[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 100753458
[(3R)-3-pyrazin-2-yloxypyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 100753463
(4-chlorophenyl)-(3-pyrazin-2-yloxypyrrolidin-1-yl)methanone
CID 90636104
[4-(dimethylamino)phenyl]-(3-pyrazin-2-yloxypyrrolidin-1-yl)methanone
CID 90636200
1-ethyl-4-(3-pyrazin-2-yloxypyrrolidine-1-carbonyl)piperazine-2,3-dione
CID 90636347
(4-ethoxyphenyl)-(3-pyrazin-2-yloxypyrrolidin-1-yl)methanone
CID 90636090

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one (CID 100753672) is 3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CC[C@H](Oc2cnccn2)C1.
What is the InChIKey of 3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is BFTZNFPJSOSROE-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(2)7-13(17)16-6-3-11(9-16)18-12-8-14-4-5-15-12/h4-5,7-8,11H,3,6,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one?
3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 247.30 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 100753672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).