(3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol

C16H25NO4S — CID 72876347

IUPAC(3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CC(C)(C)[C@@](C)(O)C1
InChIInChI=1S/C16H25NO4S/c1-11-7-13(21-6)14(8-12(11)2)22(19,20)17-9-15(3,4)16(5,18)10-17/h7-8,18H,9-10H2,1-6H3/t16-/m0/s1
InChIKeyHAAYGYIARROGCB-INIZCTEOSA-N
MW327.45 g/mol
LogP2.09
Rot. Bonds3

About (3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol

(3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol (PubChem CID 72876347) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is (3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol
PubChem CID72876347
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name(3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CC(C)(C)[C@@](C)(O)C1
InChIInChI=1S/C16H25NO4S/c1-11-7-13(21-6)14(8-12(11)2)22(19,20)17-9-15(3,4)16(5,18)10-17/h7-8,18H,9-10H2,1-6H3/t16-/m0/s1
InChIKeyHAAYGYIARROGCB-INIZCTEOSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol?
The IUPAC name of (3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol (CID 72876347) is (3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol?
The canonical SMILES for (3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol is COc1cc(C)c(C)cc1S(=O)(=O)N1CC(C)(C)[C@@](C)(O)C1.
What is the InChIKey of (3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol?
The InChIKey is HAAYGYIARROGCB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-11-7-13(21-6)14(8-12(11)2)22(19,20)17-9-15(3,4)16(5,18)10-17/h7-8,18H,9-10H2,1-6H3/t16-/m0/s1.
What are the key properties of (3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol?
(3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol has a molecular weight of 327.45 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,4,4-trimethylpyrrolidin-3-ol is sourced from PubChem (CID 72876347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).