3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one

C13H13Cl2NO2 — CID 79030105

IUPAC3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1CC[C@H](O)C1
InChIInChI=1S/C13H13Cl2NO2/c14-11-3-1-9(7-12(11)15)2-4-13(18)16-6-5-10(17)8-16/h1-4,7,10,17H,5-6,8H2/t10-/m0/s1
InChIKeyAZQOEHLXOOZQBZ-JTQLQIEISA-N
MW286.16 g/mol
LogP2.60
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one

3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 79030105) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID79030105
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1CC[C@H](O)C1
InChIInChI=1S/C13H13Cl2NO2/c14-11-3-1-9(7-12(11)15)2-4-13(18)16-6-5-10(17)8-16/h1-4,7,10,17H,5-6,8H2/t10-/m0/s1
InChIKeyAZQOEHLXOOZQBZ-JTQLQIEISA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 103900140
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 18159123
3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028351
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
3-[4-(dimethylamino)phenyl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028578
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-hydroxypiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 67087261

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one (CID 79030105) is 3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc(Cl)c(Cl)c1)N1CC[C@H](O)C1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is AZQOEHLXOOZQBZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c14-11-3-1-9(7-12(11)15)2-4-13(18)16-6-5-10(17)8-16/h1-4,7,10,17H,5-6,8H2/t10-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 286.16 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 79030105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).