1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one

C20H26N2O3 — CID 71975359

IUPAC1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCOc1cccc(C(C)=CC(=O)N2CCC(N3CCCC3=O)CC2)c1
InChIInChI=1S/C20H26N2O3/c1-15(16-5-3-6-18(14-16)25-2)13-20(24)21-11-8-17(9-12-21)22-10-4-7-19(22)23/h3,5-6,13-14,17H,4,7-12H2,1-2H3
InChIKeyYVGJYPGKSUBQST-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.71
Rot. Bonds4

About 1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 71975359) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID71975359
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCOc1cccc(C(C)=CC(=O)N2CCC(N3CCCC3=O)CC2)c1
InChIInChI=1S/C20H26N2O3/c1-15(16-5-3-6-18(14-16)25-2)13-20(24)21-11-8-17(9-12-21)22-10-4-7-19(22)23/h3,5-6,13-14,17H,4,7-12H2,1-2H3
InChIKeyYVGJYPGKSUBQST-UHFFFAOYSA-N
XLogP2.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one
CID 111911916
1-[1-(3-methoxybenzoyl)piperidin-4-yl]-1,3-diazinan-2-one
CID 134794616
1-[(5R,9S)-2-(3-methoxybenzoyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 97476789
(E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one
CID 167980851
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789943
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786
N-(3-methoxyphenyl)-2-[(3R)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
CID 95560043
3-chloro-N-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl]benzamide
CID 136523895
(2,5-dihydroxypyrrol-1-yl) 4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 123395480
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one (CID 71975359) is 1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one is COc1cccc(C(C)=CC(=O)N2CCC(N3CCCC3=O)CC2)c1.
What is the InChIKey of 1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is YVGJYPGKSUBQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-15(16-5-3-6-18(14-16)25-2)13-20(24)21-11-8-17(9-12-21)22-10-4-7-19(22)23/h3,5-6,13-14,17H,4,7-12H2,1-2H3.
What are the key properties of 1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 342.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 71975359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).