[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone

C19H23NO2S — CID 97125853

IUPAC[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone
SMILESCc1scc(C(=O)N2CC(C)(C)[C@@](C)(O)C2)c1-c1ccccc1
InChIInChI=1S/C19H23NO2S/c1-13-16(14-8-6-5-7-9-14)15(10-23-13)17(21)20-11-18(2,3)19(4,22)12-20/h5-10,22H,11-12H2,1-4H3/t19-/m0/s1
InChIKeyUNQXEYBYXXZSON-IBGZPJMESA-N
MW329.47 g/mol
LogP3.96
Rot. Bonds2

About [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone

[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone (PubChem CID 97125853) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone
PubChem CID97125853
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone
SMILESCc1scc(C(=O)N2CC(C)(C)[C@@](C)(O)C2)c1-c1ccccc1
InChIInChI=1S/C19H23NO2S/c1-13-16(14-8-6-5-7-9-14)15(10-23-13)17(21)20-11-18(2,3)19(4,22)12-20/h5-10,22H,11-12H2,1-4H3/t19-/m0/s1
InChIKeyUNQXEYBYXXZSON-IBGZPJMESA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone?
The IUPAC name of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone (CID 97125853) is [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone.
What is the SMILES notation for [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone?
The canonical SMILES for [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone is Cc1scc(C(=O)N2CC(C)(C)[C@@](C)(O)C2)c1-c1ccccc1.
What is the InChIKey of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone?
The InChIKey is UNQXEYBYXXZSON-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23NO2S/c1-13-16(14-8-6-5-7-9-14)15(10-23-13)17(21)20-11-18(2,3)19(4,22)12-20/h5-10,22H,11-12H2,1-4H3/t19-/m0/s1.
What are the key properties of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone?
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone has a molecular weight of 329.47 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(5-methyl-4-phenylthiophen-3-yl)methanone is sourced from PubChem (CID 97125853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).