3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one

C13H13Cl2NO2 — CID 79028351

IUPAC3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1c(Cl)cccc1Cl)N1CC[C@@H](O)C1
InChIInChI=1S/C13H13Cl2NO2/c14-11-2-1-3-12(15)10(11)4-5-13(18)16-7-6-9(17)8-16/h1-5,9,17H,6-8H2/t9-/m1/s1
InChIKeyIBCWHLJMLHCFEN-SECBINFHSA-N
MW286.16 g/mol
LogP2.60
Rot. Bonds2

About 3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one

3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 79028351) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID79028351
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1c(Cl)cccc1Cl)N1CC[C@@H](O)C1
InChIInChI=1S/C13H13Cl2NO2/c14-11-2-1-3-12(15)10(11)4-5-13(18)16-7-6-9(17)8-16/h1-5,9,17H,6-8H2/t9-/m1/s1
InChIKeyIBCWHLJMLHCFEN-SECBINFHSA-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'}

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Related Compounds

3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034589
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779450
(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 41309388
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide
CID 91943379
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855
(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775080
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one (CID 79028351) is 3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one is O=C(C=Cc1c(Cl)cccc1Cl)N1CC[C@@H](O)C1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is IBCWHLJMLHCFEN-SECBINFHSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c14-11-2-1-3-12(15)10(11)4-5-13(18)16-7-6-9(17)8-16/h1-5,9,17H,6-8H2/t9-/m1/s1.
What are the key properties of 3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?
3-(2,6-dichlorophenyl)-1-[(3R)-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-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 79028351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).