1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one

C11H20ClNO — CID 130848384

IUPAC1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC1CC(Cl)CN1C(=O)CC(C)(C)C
InChIInChI=1S/C11H20ClNO/c1-8-5-9(12)7-13(8)10(14)6-11(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyKMOCDSPRURNCLW-UHFFFAOYSA-N
MW217.74 g/mol
LogP2.65
Rot. Bonds1

About 1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one

1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 130848384) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is 1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID130848384
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC1CC(Cl)CN1C(=O)CC(C)(C)C
InChIInChI=1S/C11H20ClNO/c1-8-5-9(12)7-13(8)10(14)6-11(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyKMOCDSPRURNCLW-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.65
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

3,3-dimethyl-1-(4-methyl-1,3-thiazolidin-3-yl)butan-1-one
CID 58364462
3,3-dimethyl-1-[(2R)-2-methyl-4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 143680832
(2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide
CID 66828881
(4-chloro-2-methylpyrrolidin-1-yl)-[(1R,2R)-2-ethylcyclopropyl]methanone
CID 130815930
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
2-chloro-1-(2-methylaziridin-1-yl)ethanone
CID 21490095
tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
CID 130286925
1-(2,4-dimethylpyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115968533
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984219
(2R,4S)-1-tert-butyl-4-chloro-2-methylpyrrolidine
CID 153298890
1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione
CID 130993876
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 102788139

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one (CID 130848384) is 1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one is CC1CC(Cl)CN1C(=O)CC(C)(C)C.
What is the InChIKey of 1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is KMOCDSPRURNCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO/c1-8-5-9(12)7-13(8)10(14)6-11(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 217.74 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 130848384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).