1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one

C10H17NO — CID 79036612

IUPAC1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CC(C)C(C)C1
InChIInChI=1S/C10H17NO/c1-4-5-10(12)11-6-8(2)9(3)7-11/h4-5,8-9H,6-7H2,1-3H3
InChIKeyHNWSWYYTGNCGQR-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.68
Rot. Bonds1

About 1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one

1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one (PubChem CID 79036612) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one
PubChem CID79036612
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CC(C)C(C)C1
InChIInChI=1S/C10H17NO/c1-4-5-10(12)11-6-8(2)9(3)7-11/h4-5,8-9H,6-7H2,1-3H3
InChIKeyHNWSWYYTGNCGQR-UHFFFAOYSA-N
XLogP1.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
CID 131235815
2-(1-but-2-enoylazetidin-3-yl)acetic acid
CID 77048671
1-[3-(aminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 76933146
(E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one
CID 131233247
1-(azonan-1-yl)but-2-en-1-one
CID 174056806
1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 76886188
1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one
CID 78976791
(E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 115970143
1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
CID 24698061
1-(4-amino-3-methylpiperidin-1-yl)hexa-2,4-dien-1-one
CID 79879745
1-but-2-enoylpiperidine-4-carboxamide
CID 78907164
1-(4-methoxypiperidin-1-yl)but-2-en-1-one
CID 112723226

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one?
The IUPAC name of 1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one (CID 79036612) is 1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one is CC=CC(=O)N1CC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one?
The InChIKey is HNWSWYYTGNCGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-5-10(12)11-6-8(2)9(3)7-11/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one?
1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylpyrrolidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 79036612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).