1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one

C11H20ClNO — CID 176833201

IUPAC1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one
SMILESCC1C(Cl)CCNC1C(=O)C(C)(C)C
InChIInChI=1S/C11H20ClNO/c1-7-8(12)5-6-13-9(7)10(14)11(2,3)4/h7-9,13H,5-6H2,1-4H3
InChIKeyQZUXAROQAZMWFP-UHFFFAOYSA-N
MW217.74 g/mol
LogP2.21
Rot. Bonds1

About 1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one

1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 176833201) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is 1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one
PubChem CID176833201
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one
SMILESCC1C(Cl)CCNC1C(=O)C(C)(C)C
InChIInChI=1S/C11H20ClNO/c1-7-8(12)5-6-13-9(7)10(14)11(2,3)4/h7-9,13H,5-6H2,1-4H3
InChIKeyQZUXAROQAZMWFP-UHFFFAOYSA-N
XLogP2.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one (CID 176833201) is 1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one is CC1C(Cl)CCNC1C(=O)C(C)(C)C.
What is the InChIKey of 1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is QZUXAROQAZMWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO/c1-7-8(12)5-6-13-9(7)10(14)11(2,3)4/h7-9,13H,5-6H2,1-4H3.
What are the key properties of 1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one?
1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 217.74 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 176833201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).