1-(3-methylpyrrolidin-1-yl)but-3-en-2-one

C9H15NO — CID 167082770

IUPAC1-(3-methylpyrrolidin-1-yl)but-3-en-2-one
SMILESC=CC(=O)CN1CCC(C)C1
InChIInChI=1S/C9H15NO/c1-3-9(11)7-10-5-4-8(2)6-10/h3,8H,1,4-7H2,2H3
InChIKeyADXGSQKVUWGEHM-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.08
Rot. Bonds3

About 1-(3-methylpyrrolidin-1-yl)but-3-en-2-one

1-(3-methylpyrrolidin-1-yl)but-3-en-2-one (PubChem CID 167082770) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-(3-methylpyrrolidin-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(3-methylpyrrolidin-1-yl)but-3-en-2-one
PubChem CID167082770
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-(3-methylpyrrolidin-1-yl)but-3-en-2-one
SMILESC=CC(=O)CN1CCC(C)C1
InChIInChI=1S/C9H15NO/c1-3-9(11)7-10-5-4-8(2)6-10/h3,8H,1,4-7H2,2H3
InChIKeyADXGSQKVUWGEHM-UHFFFAOYSA-N
XLogP1.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(3-methylpyrrolidin-1-yl)acetic acid
CID 143851762
(3S)-3-methyl-1-prop-2-enylpyrrolidine
CID 142074687
1-[(E)-2-ethenylbut-2-enyl]-3-methylpiperidine
CID 144825282
2-(3-methylpyrrolidin-1-yl)ethanethioamide
CID 61224229
2-(3-methylpyrrolidin-1-yl)-1-piperazin-1-ylethanone
CID 61226175
1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one
CID 162736698
1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 162736650
ethane;ethene;1-[(E)-2-ethenylbut-2-enyl]-4-methylpiperidine
CID 143302699
2-(3-methylpiperidin-1-yl)acetic acid;hydrochloride
CID 46735976
acetic acid;3-methyl-1-propylpyrrolidine
CID 175874786
N-methyl-N-(4-methylpentan-2-yl)-2-(3-methylpyrrolidin-1-yl)acetamide
CID 86879276
2-(3-methylpyrrolidin-1-yl)ethanol
CID 22706983

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpyrrolidin-1-yl)but-3-en-2-one?
The IUPAC name of 1-(3-methylpyrrolidin-1-yl)but-3-en-2-one (CID 167082770) is 1-(3-methylpyrrolidin-1-yl)but-3-en-2-one.
What is the SMILES notation for 1-(3-methylpyrrolidin-1-yl)but-3-en-2-one?
The canonical SMILES for 1-(3-methylpyrrolidin-1-yl)but-3-en-2-one is C=CC(=O)CN1CCC(C)C1.
What is the InChIKey of 1-(3-methylpyrrolidin-1-yl)but-3-en-2-one?
The InChIKey is ADXGSQKVUWGEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-9(11)7-10-5-4-8(2)6-10/h3,8H,1,4-7H2,2H3.
What are the key properties of 1-(3-methylpyrrolidin-1-yl)but-3-en-2-one?
1-(3-methylpyrrolidin-1-yl)but-3-en-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpyrrolidin-1-yl)but-3-en-2-one is sourced from PubChem (CID 167082770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).