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

C15H20N2O2 — CID 126790082

IUPAC1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(C)=CC(=O)N2CCC(N)C2)cc1
InChIInChI=1S/C15H20N2O2/c1-11(12-3-5-14(19-2)6-4-12)9-15(18)17-8-7-13(16)10-17/h3-6,9,13H,7-8,10,16H2,1-2H3
InChIKeyRJXXZIVZWFZZMT-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.66
Rot. Bonds3

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

1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one (PubChem CID 126790082) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
PubChem CID126790082
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(C)=CC(=O)N2CCC(N)C2)cc1
InChIInChI=1S/C15H20N2O2/c1-11(12-3-5-14(19-2)6-4-12)9-15(18)17-8-7-13(16)10-17/h3-6,9,13H,7-8,10,16H2,1-2H3
InChIKeyRJXXZIVZWFZZMT-UHFFFAOYSA-N
XLogP1.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.66
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

(E)-3-(4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 132969878
1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
CID 126779850
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786
1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one
CID 126772035
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 126772666
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126776079
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one
CID 126784976
1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126795178
1-(4-aminopiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 82042591

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one (CID 126790082) is 1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one is COc1ccc(C(C)=CC(=O)N2CCC(N)C2)cc1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one?
The InChIKey is RJXXZIVZWFZZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11(12-3-5-14(19-2)6-4-12)9-15(18)17-8-7-13(16)10-17/h3-6,9,13H,7-8,10,16H2,1-2H3.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one?
1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one has a molecular weight of 260.34 g/mol, XLogP of 1.66, 3 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)-3-(4-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 126790082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).