3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C14H15Cl2NO2 — CID 79029068

IUPAC3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)N1CCC[C@@H]1CO
InChIInChI=1S/C14H15Cl2NO2/c15-11-5-3-10(13(16)8-11)4-6-14(19)17-7-1-2-12(17)9-18/h3-6,8,12,18H,1-2,7,9H2/t12-/m1/s1
InChIKeyOHFOCTDJVYBFKC-GFCCVEGCSA-N
MW300.19 g/mol
LogP2.99
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 79029068) has the molecular formula C14H15Cl2NO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID79029068
Molecular FormulaC14H15Cl2NO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Name3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)N1CCC[C@@H]1CO
InChIInChI=1S/C14H15Cl2NO2/c15-11-5-3-10(13(16)8-11)4-6-14(19)17-7-1-2-12(17)9-18/h3-6,8,12,18H,1-2,7,9H2/t12-/m1/s1
InChIKeyOHFOCTDJVYBFKC-GFCCVEGCSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.99
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-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79028917
1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42893841
2-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030140
(E)-3-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 39161596
(E)-3-(2,4-dichlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39286283
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 133170997
(E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 102784679
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
(5-chloro-2-hydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411311

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 79029068) is 3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc(Cl)cc1Cl)N1CCC[C@@H]1CO.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OHFOCTDJVYBFKC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15Cl2NO2/c15-11-5-3-10(13(16)8-11)4-6-14(19)17-7-1-2-12(17)9-18/h3-6,8,12,18H,1-2,7,9H2/t12-/m1/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 300.19 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 79029068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).