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

C12H26N2O3S — CID 72883154

IUPAC3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1CC(C)(C)[C@@](C)(O)C1
InChIInChI=1S/C12H26N2O3S/c1-11(2)9-14(10-12(11,3)15)7-6-8-18(16,17)13(4)5/h15H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyXAKNRUOUPGAWOQ-LBPRGKRZSA-N
MW278.42 g/mol
LogP0.36
Rot. Bonds5

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

3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 72883154) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID72883154
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1CC(C)(C)[C@@](C)(O)C1
InChIInChI=1S/C12H26N2O3S/c1-11(2)9-14(10-12(11,3)15)7-6-8-18(16,17)13(4)5/h15H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyXAKNRUOUPGAWOQ-LBPRGKRZSA-N
XLogP0.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (CID 72883154) is 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is CN(C)S(=O)(=O)CCCN1CC(C)(C)[C@@](C)(O)C1.
What is the InChIKey of 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is XAKNRUOUPGAWOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-11(2)9-14(10-12(11,3)15)7-6-8-18(16,17)13(4)5/h15H,6-10H2,1-5H3/t12-/m0/s1.
What are the key properties of 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 278.42 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 72883154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).