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

C12H22ClNO — CID 114801077

IUPAC1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCC(CCCl)C1
InChIInChI=1S/C12H22ClNO/c1-4-12(2,3)11(15)14-8-6-10(9-14)5-7-13/h10H,4-9H2,1-3H3
InChIKeyOIUJQJSQKFGBJN-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.90
Rot. Bonds4

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

1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one (PubChem CID 114801077) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
PubChem CID114801077
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCC(CCCl)C1
InChIInChI=1S/C12H22ClNO/c1-4-12(2,3)11(15)14-8-6-10(9-14)5-7-13/h10H,4-9H2,1-3H3
InChIKeyOIUJQJSQKFGBJN-UHFFFAOYSA-N
XLogP2.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 80666826
1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone
CID 114801099
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
1-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylbutan-1-one
CID 94547731
3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 63666746
2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 114329107
2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114801279
2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 62679191
1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one
CID 114801182
1-(3-hydroxypiperidin-1-yl)-2,2-dimethylbutan-1-one
CID 62677876
3-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 112624833

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one (CID 114801077) is 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CCC(CCCl)C1.
What is the InChIKey of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The InChIKey is OIUJQJSQKFGBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-4-12(2,3)11(15)14-8-6-10(9-14)5-7-13/h10H,4-9H2,1-3H3.
What are the key properties of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one has a molecular weight of 231.77 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 114801077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).