2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone

C12H15Cl2NO2 — CID 141236194

IUPAC2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone
SMILESCC1(C)NC(c2ccco2)CC1C(=O)C(Cl)Cl
InChIInChI=1S/C12H15Cl2NO2/c1-12(2)7(10(16)11(13)14)6-8(15-12)9-4-3-5-17-9/h3-5,7-8,11,15H,6H2,1-2H3
InChIKeySZGNKQUYGOMFQF-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.08
Rot. Bonds3

About 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone

2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone (PubChem CID 141236194) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone
PubChem CID141236194
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone
SMILESCC1(C)NC(c2ccco2)CC1C(=O)C(Cl)Cl
InChIInChI=1S/C12H15Cl2NO2/c1-12(2)7(10(16)11(13)14)6-8(15-12)9-4-3-5-17-9/h3-5,7-8,11,15H,6H2,1-2H3
InChIKeySZGNKQUYGOMFQF-UHFFFAOYSA-N
XLogP3.08
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-[5-(furan-2-yl)-2,2,4-trimethyl-1,3-oxazolidin-3-yl]ethanone
CID 139636542
2,2-dichloro-N-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]acetamide
CID 151113956
5-(furan-2-yl)pyrrolidine-2-carboxylic acid
CID 19968166
methyl 3-(furan-2-yl)-2-methyl-1,4-dioxane-2-carboxylate
CID 15437551
1-amino-2-(furan-2-yl)cyclopropane-1-carboxylic acid
CID 55297115
2-(furan-2-yl)cyclobutane-1-carboxylic acid
CID 81009452
(5R,7R)-5-(furan-2-yl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 822214
3-(furan-2-yl)-2,5,5-trimethyl-1,4-thiazinane 1-oxide
CID 66231336
methyl (3R,4R)-4-(furan-2-yl)pyrrolidine-3-carboxylate
CID 129413863
methyl 4-(furan-2-yl)piperidine-2-carboxylate
CID 117258292
2-(4-fluorophenyl)-1-[3-(furan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 110619870
(4S)-2-(furan-2-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 15725075

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone?
The IUPAC name of 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone (CID 141236194) is 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone is CC1(C)NC(c2ccco2)CC1C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone?
The InChIKey is SZGNKQUYGOMFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-12(2)7(10(16)11(13)14)6-8(15-12)9-4-3-5-17-9/h3-5,7-8,11,15H,6H2,1-2H3.
What are the key properties of 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone?
2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone has a molecular weight of 276.16 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 141236194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).