1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one

C15H27NO4S — CID 79535876

IUPAC1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)N1CCCC1C1CCCCC1O)S(C)(=O)=O
InChIInChI=1S/C15H27NO4S/c1-15(2,21(3,19)20)14(18)16-10-6-8-12(16)11-7-4-5-9-13(11)17/h11-13,17H,4-10H2,1-3H3
InChIKeyUFQJGGGGSBJMGN-UHFFFAOYSA-N
MW317.45 g/mol
LogP1.35
Rot. Bonds3

About 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one

1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 79535876) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID79535876
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)N1CCCC1C1CCCCC1O)S(C)(=O)=O
InChIInChI=1S/C15H27NO4S/c1-15(2,21(3,19)20)14(18)16-10-6-8-12(16)11-7-4-5-9-13(11)17/h11-13,17H,4-10H2,1-3H3
InChIKeyUFQJGGGGSBJMGN-UHFFFAOYSA-N
XLogP1.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one (CID 79535876) is 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one is CC(C)(C(=O)N1CCCC1C1CCCCC1O)S(C)(=O)=O.
What is the InChIKey of 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is UFQJGGGGSBJMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-15(2,21(3,19)20)14(18)16-10-6-8-12(16)11-7-4-5-9-13(11)17/h11-13,17H,4-10H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 317.45 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 79535876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).