1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

C12H23NO2S — CID 72904725

IUPAC1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)12(15)8-13(7-10(12)3)11(14)5-6-16-4/h9-10,15H,5-8H2,1-4H3/t10-,12-/m1/s1
InChIKeyPJHWYUPEDNCEGJ-ZYHUDNBSSA-N
MW245.39 g/mol
LogP1.60
Rot. Bonds4

About 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 72904725) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID72904725
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)12(15)8-13(7-10(12)3)11(14)5-6-16-4/h9-10,15H,5-8H2,1-4H3/t10-,12-/m1/s1
InChIKeyPJHWYUPEDNCEGJ-ZYHUDNBSSA-N
XLogP1.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (CID 72904725) is 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is PJHWYUPEDNCEGJ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(2)12(15)8-13(7-10(12)3)11(14)5-6-16-4/h9-10,15H,5-8H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 245.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 72904725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).