1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one

C20H26N2O2 — CID 98524916

IUPAC1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one
SMILESC/C(=C\C(=O)N1CCC[C@H](N2CCCC2=O)C1)c1ccccc1C
InChIInChI=1S/C20H26N2O2/c1-15-7-3-4-9-18(15)16(2)13-20(24)21-11-5-8-17(14-21)22-12-6-10-19(22)23/h3-4,7,9,13,17H,5-6,8,10-12,14H2,1-2H3/b16-13+/t17-/m0/s1
InChIKeyCZCLNWDVGRXJOM-MAUBAPBLSA-N
MW326.44 g/mol
LogP3.01
Rot. Bonds3

About 1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one

1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one (PubChem CID 98524916) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one
PubChem CID98524916
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one
SMILESC/C(=C\C(=O)N1CCC[C@H](N2CCCC2=O)C1)c1ccccc1C
InChIInChI=1S/C20H26N2O2/c1-15-7-3-4-9-18(15)16(2)13-20(24)21-11-5-8-17(14-21)22-12-6-10-19(22)23/h3-4,7,9,13,17H,5-6,8,10-12,14H2,1-2H3/b16-13+/t17-/m0/s1
InChIKeyCZCLNWDVGRXJOM-MAUBAPBLSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-hydroxy-3-phenylbutanoyl)piperidin-3-yl]pyrrolidin-2-one
CID 110025342
(3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide
CID 95298160
1-[(3S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidin-3-yl]pyrrolidin-2-one
CID 97235238
4-(2-oxopyrrolidin-1-yl)azepane-1-carboxamide
CID 146082370
methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate
CID 97433884
2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid
CID 167758086
1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71975359
(3S)-N-[(2-ethoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide
CID 95765233
1-[1-[1-(2-fluorobenzoyl)piperidine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 134799253
1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one
CID 126784976
2-acetyl-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
CID 58357133
(3R)-N-(4-ethoxy-3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide
CID 95622514

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one (CID 98524916) is 1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one is C/C(=C\C(=O)N1CCC[C@H](N2CCCC2=O)C1)c1ccccc1C.
What is the InChIKey of 1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one?
The InChIKey is CZCLNWDVGRXJOM-MAUBAPBLSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-15-7-3-4-9-18(15)16(2)13-20(24)21-11-5-8-17(14-21)22-12-6-10-19(22)23/h3-4,7,9,13,17H,5-6,8,10-12,14H2,1-2H3/b16-13+/t17-/m0/s1.
What are the key properties of 1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one?
1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one has a molecular weight of 326.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 98524916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).