ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine

C11H23NO3S — CID 176706774

IUPACethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine
SMILESC=C(OC)S(=O)(=O)N1CCC[C@@H](C)C1.CC
InChIInChI=1S/C9H17NO3S.C2H6/c1-8-5-4-6-10(7-8)14(11,12)9(2)13-3;1-2/h8H,2,4-7H2,1,3H3;1-2H3/t8-;/m1./s1
InChIKeyXKKJJVXTAUXKQK-DDWIOCJRSA-N
MW249.38 g/mol
LogP2.19
Rot. Bonds3

About ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine

ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine (PubChem CID 176706774) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine.

Molecular Properties

Compound Nameethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine
PubChem CID176706774
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Nameethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine
SMILESC=C(OC)S(=O)(=O)N1CCC[C@@H](C)C1.CC
InChIInChI=1S/C9H17NO3S.C2H6/c1-8-5-4-6-10(7-8)14(11,12)9(2)13-3;1-2/h8H,2,4-7H2,1,3H3;1-2H3/t8-;/m1./s1
InChIKeyXKKJJVXTAUXKQK-DDWIOCJRSA-N
XLogP2.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine
CID 143725209
3-methyl-N-[2-[(3-methylpiperidin-1-yl)sulfonylamino]ethyl]piperidine-1-sulfonamide
CID 46595803
(3S)-N-(2-methoxyethyl)-3-methylpiperidine-1-sulfonamide
CID 94063829
N-[2-(2-methoxyethoxy)ethyl]-3-methylpiperidine-1-sulfonamide
CID 86989323
methyl 2-[(3-methylpiperidin-1-yl)sulfonylamino]acetate
CID 43431574
methyl (2R)-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylate
CID 79829978
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 43503036
N-cyclopropyl-3-methylpiperidine-1-sulfonamide
CID 60746010
(3S)-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 107225019
methyl 1-[[(3R)-3-methylpiperidin-1-yl]sulfonylamino]cyclohexane-1-carboxylate
CID 35322838
methyl 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]propanoate
CID 71847849

Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine?
The IUPAC name of ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine (CID 176706774) is ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine.
What is the SMILES notation for ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine?
The canonical SMILES for ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine is C=C(OC)S(=O)(=O)N1CCC[C@@H](C)C1.CC.
What is the InChIKey of ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine?
The InChIKey is XKKJJVXTAUXKQK-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H17NO3S.C2H6/c1-8-5-4-6-10(7-8)14(11,12)9(2)13-3;1-2/h8H,2,4-7H2,1,3H3;1-2H3/t8-;/m1./s1.
What are the key properties of ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine?
ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine has a molecular weight of 249.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-1-(1-methoxyethenylsulfonyl)-3-methylpiperidine is sourced from PubChem (CID 176706774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).