1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one

C16H22N2O2 — CID 126795178

IUPAC1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
SMILESCOc1ccccc1CC(C)=CC(=O)N1CCC(N)C1
InChIInChI=1S/C16H22N2O2/c1-12(9-13-5-3-4-6-15(13)20-2)10-16(19)18-8-7-14(17)11-18/h3-6,10,14H,7-9,11,17H2,1-2H3
InChIKeyWBSXXBXSWBGVMB-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.74
Rot. Bonds4

About 1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one

1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one (PubChem CID 126795178) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
PubChem CID126795178
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
SMILESCOc1ccccc1CC(C)=CC(=O)N1CCC(N)C1
InChIInChI=1S/C16H22N2O2/c1-12(9-13-5-3-4-6-15(13)20-2)10-16(19)18-8-7-14(17)11-18/h3-6,10,14H,7-9,11,17H2,1-2H3
InChIKeyWBSXXBXSWBGVMB-UHFFFAOYSA-N
XLogP1.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770838
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126783799
1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one
CID 126784976
(3R)-1-[(3R)-3-aminopyrrolidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 124686287
(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 132970323
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486
1-(3-amino-5-methylpiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 79993746
1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
CID 126790082
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 119934244
1-[4-[2-(2-methoxyphenyl)ethylamino]piperidin-1-yl]ethanone
CID 23768743
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72849634

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one (CID 126795178) is 1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one is COc1ccccc1CC(C)=CC(=O)N1CCC(N)C1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
The InChIKey is WBSXXBXSWBGVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(9-13-5-3-4-6-15(13)20-2)10-16(19)18-8-7-14(17)11-18/h3-6,10,14H,7-9,11,17H2,1-2H3.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 126795178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).