3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

C14H28N2O3S — CID 72848637

IUPAC3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESC[C@@H]1CN(CCCS(=O)(=O)N(C)C)C[C@@]1(O)C1CCC1
InChIInChI=1S/C14H28N2O3S/c1-12-10-16(8-5-9-20(18,19)15(2)3)11-14(12,17)13-6-4-7-13/h12-13,17H,4-11H2,1-3H3/t12-,14+/m1/s1
InChIKeyXSOQMSPAWQPTOG-OCCSQVGLSA-N
MW304.46 g/mol
LogP0.75
Rot. Bonds6

About 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 72848637) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID72848637
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESC[C@@H]1CN(CCCS(=O)(=O)N(C)C)C[C@@]1(O)C1CCC1
InChIInChI=1S/C14H28N2O3S/c1-12-10-16(8-5-9-20(18,19)15(2)3)11-14(12,17)13-6-4-7-13/h12-13,17H,4-11H2,1-3H3/t12-,14+/m1/s1
InChIKeyXSOQMSPAWQPTOG-OCCSQVGLSA-N
XLogP0.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (CID 72848637) is 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is C[C@@H]1CN(CCCS(=O)(=O)N(C)C)C[C@@]1(O)C1CCC1.
What is the InChIKey of 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is XSOQMSPAWQPTOG-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-12-10-16(8-5-9-20(18,19)15(2)3)11-14(12,17)13-6-4-7-13/h12-13,17H,4-11H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 304.46 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 72848637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).