1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one

C12H23NO3S — CID 79549113

IUPAC1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one
SMILESCC(=O)CC1CCCCN1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-10(14)9-11-7-5-6-8-13(11)17(15,16)12(2,3)4/h11H,5-9H2,1-4H3
InChIKeyILFHGHUXSMCYKR-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.95
Rot. Bonds3

About 1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one

1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one (PubChem CID 79549113) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one
PubChem CID79549113
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one
SMILESCC(=O)CC1CCCCN1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-10(14)9-11-7-5-6-8-13(11)17(15,16)12(2,3)4/h11H,5-9H2,1-4H3
InChIKeyILFHGHUXSMCYKR-UHFFFAOYSA-N
XLogP1.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-tert-butylsulfonylpyrrolidin-2-yl)acetic acid
CID 63689892
1-(1-cyclopropylsulfonylpyrrolidin-2-yl)propan-2-one
CID 79546790
1-(1-piperidin-1-ylsulfonylpyrrolidin-2-yl)propan-2-one
CID 79546293
1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one
CID 79553608
(1-tert-butylsulfonylpyrrolidin-2-yl)methanamine
CID 63767722
1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one
CID 79593615
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile
CID 79560682
2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine
CID 80675102
1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
CID 79553067
propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate
CID 114463754
1-[1-(2-hydroxy-2-methylpropyl)azepan-2-yl]propan-2-one
CID 79560522

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one?
The IUPAC name of 1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one (CID 79549113) is 1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one.
What is the SMILES notation for 1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one?
The canonical SMILES for 1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one is CC(=O)CC1CCCCN1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one?
The InChIKey is ILFHGHUXSMCYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-10(14)9-11-7-5-6-8-13(11)17(15,16)12(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of 1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one?
1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one has a molecular weight of 261.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylsulfonylpiperidin-2-yl)propan-2-one is sourced from PubChem (CID 79549113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).