1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C12H20ClNO2 — CID 142234365

IUPAC1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCCC1C(=O)CCl
InChIInChI=1S/C12H20ClNO2/c1-8(2)9(3)12(16)14-6-4-5-10(14)11(15)7-13/h8-10H,4-7H2,1-3H3
InChIKeyYQIHGROWXKINDE-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.08
Rot. Bonds4

About 1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 142234365) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
PubChem CID142234365
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCCC1C(=O)CCl
InChIInChI=1S/C12H20ClNO2/c1-8(2)9(3)12(16)14-6-4-5-10(14)11(15)7-13/h8-10H,4-7H2,1-3H3
InChIKeyYQIHGROWXKINDE-UHFFFAOYSA-N
XLogP2.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
(2S)-2,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142133713
2-methyl-1-[(2S)-2-propanoylpyrrolidin-1-yl]propan-1-one
CID 121371179
methyl (2R)-1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 79833510
ethyl 1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 78958335
(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 163895120
(2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 174915963
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
1-[2-(aminomethyl)piperidin-1-yl]-2,3-dimethylbutan-1-one;hydrochloride
CID 119466546
methyl 2-(2-chloroacetyl)azepane-1-carboxylate
CID 104701440
[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-2,3-dimethylbutanoate
CID 167220590
(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 163895121

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 142234365) is 1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)N1CCCC1C(=O)CCl.
What is the InChIKey of 1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The InChIKey is YQIHGROWXKINDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-8(2)9(3)12(16)14-6-4-5-10(14)11(15)7-13/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 245.75 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 142234365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).