4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one

C13H23NO — CID 106982284

IUPAC4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C13H23NO/c1-10(2)5-6-12(15)13(11(3)4)7-8-14-9-13/h11,14H,1,5-9H2,2-4H3
InChIKeyASQRZSNSQSVKAX-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.55
Rot. Bonds5

About 4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one

4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one (PubChem CID 106982284) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one
PubChem CID106982284
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C13H23NO/c1-10(2)5-6-12(15)13(11(3)4)7-8-14-9-13/h11,14H,1,5-9H2,2-4H3
InChIKeyASQRZSNSQSVKAX-UHFFFAOYSA-N
XLogP2.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one
CID 114477942
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]hex-5-en-1-one
CID 116572887
3-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
CID 116572922
3-Methylidene-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one
CID 116572982
1-[(3R)-pyrrolidin-3-yl]hex-5-en-1-one
CID 141320383
1-[(3R,4R)-4-(2,2-dimethylpropyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
CID 146688005
3-Cyclopropyl-1-(3-methylpyrrolidin-3-yl)hex-5-en-2-one
CID 153378292
(2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one
CID 155207170
4-(3-Prop-1-en-2-ylpyrrolidin-3-yl)butan-2-one
CID 156047538
1-(3-Propan-2-ylpyrrolidin-3-yl)but-3-en-1-one
CID 106982083
3-Methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one
CID 106982100
3-Methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one
CID 106982114

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one?
The IUPAC name of 4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one (CID 106982284) is 4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one.
What is the SMILES notation for 4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one?
The canonical SMILES for 4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one is C=C(C)CCC(=O)C1(C(C)C)CCNC1.
What is the InChIKey of 4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one?
The InChIKey is ASQRZSNSQSVKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)5-6-12(15)13(11(3)4)7-8-14-9-13/h11,14H,1,5-9H2,2-4H3.
What are the key properties of 4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one?
4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one is sourced from PubChem (CID 106982284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).