1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

C19H24N2O3 — CID 110886824

IUPAC1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)N1CCCC(CO)C1
InChIInChI=1S/C19H24N2O3/c22-14-16-3-1-11-20(13-16)18(23)10-7-15-5-8-17(9-6-15)21-12-2-4-19(21)24/h5-10,16,22H,1-4,11-14H2/b10-7+
InChIKeyBCXQORZJADYADH-JXMROGBWSA-N
MW328.41 g/mol
LogP2.06
Rot. Bonds4

About 1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (PubChem CID 110886824) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
PubChem CID110886824
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)N1CCCC(CO)C1
InChIInChI=1S/C19H24N2O3/c22-14-16-3-1-11-20(13-16)18(23)10-7-15-5-8-17(9-6-15)21-12-2-4-19(21)24/h5-10,16,22H,1-4,11-14H2/b10-7+
InChIKeyBCXQORZJADYADH-JXMROGBWSA-N
XLogP2.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.06
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-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 166255507
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
3-[(3S)-1-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]piperidin-3-yl]propanoic acid
CID 124700484
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838
4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 76941839
1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one
CID 52812350
1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 36508764
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (CID 110886824) is 1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is O=C(/C=C/c1ccc(N2CCCC2=O)cc1)N1CCCC(CO)C1.
What is the InChIKey of 1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The InChIKey is BCXQORZJADYADH-JXMROGBWSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-14-16-3-1-11-20(13-16)18(23)10-7-15-5-8-17(9-6-15)21-12-2-4-19(21)24/h5-10,16,22H,1-4,11-14H2/b10-7+.
What are the key properties of 1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one has a molecular weight of 328.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 110886824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).