cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone

C17H28N2O3S — CID 91910341

IUPACcyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)C3CC=CCC3)C2)CC1
InChIInChI=1S/C17H28N2O3S/c1-23(21,22)19-11-8-14(9-12-19)16-7-10-18(13-16)17(20)15-5-3-2-4-6-15/h2-3,14-16H,4-13H2,1H3
InChIKeyHZYFSEIXHJQDBZ-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.86
Rot. Bonds3

About cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone

cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 91910341) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
PubChem CID91910341
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Namecyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)C3CC=CCC3)C2)CC1
InChIInChI=1S/C17H28N2O3S/c1-23(21,22)19-11-8-14(9-12-19)16-7-10-18(13-16)17(20)15-5-3-2-4-6-15/h2-3,14-16H,4-13H2,1H3
InChIKeyHZYFSEIXHJQDBZ-UHFFFAOYSA-N
XLogP1.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone (CID 91910341) is cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone is CS(=O)(=O)N1CCC(C2CCN(C(=O)C3CC=CCC3)C2)CC1.
What is the InChIKey of cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HZYFSEIXHJQDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-23(21,22)19-11-8-14(9-12-19)16-7-10-18(13-16)17(20)15-5-3-2-4-6-15/h2-3,14-16H,4-13H2,1H3.
What are the key properties of cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone?
cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 340.49 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91910341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).