3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one

C12H21NO — CID 116570726

IUPAC3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one
SMILESCCCC1(C(=O)C=C(C)C)CCNC1
InChIInChI=1S/C12H21NO/c1-4-5-12(6-7-13-9-12)11(14)8-10(2)3/h8,13H,4-7,9H2,1-3H3
InChIKeyOBIGUBKANATWIP-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.30
Rot. Bonds4

About 3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one

3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one (PubChem CID 116570726) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one
PubChem CID116570726
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one
SMILESCCCC1(C(=O)C=C(C)C)CCNC1
InChIInChI=1S/C12H21NO/c1-4-5-12(6-7-13-9-12)11(14)8-10(2)3/h8,13H,4-7,9H2,1-3H3
InChIKeyOBIGUBKANATWIP-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,7,9-Tetramethyl-2-azaspiro[4.5]deca-6,9-dien-8-one
CID 129758776
3-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-2-en-1-one
CID 116572981
5-(Ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320221
4,4-Dimethyl-5-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one
CID 18320229
2-(Ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320231
2-[2-(Ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
CID 18320250
6-(Ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320278
3-(Ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320396
3-(Ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320420
2-[2-(Ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320430
2-(Ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320432
2-Azaspiro[4.5]dec-8-en-7-one
CID 18626465

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one (CID 116570726) is 3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one is CCCC1(C(=O)C=C(C)C)CCNC1.
What is the InChIKey of 3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one?
The InChIKey is OBIGUBKANATWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-5-12(6-7-13-9-12)11(14)8-10(2)3/h8,13H,4-7,9H2,1-3H3.
What are the key properties of 3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one?
3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-propylpyrrolidin-3-yl)but-2-en-1-one is sourced from PubChem (CID 116570726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).