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

C11H21NO2S — CID 72921196

IUPAC1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1
InChIInChI=1S/C11H21NO2S/c1-8(2)11(14)7-12(5-9(11)3)10(13)6-15-4/h8-9,14H,5-7H2,1-4H3/t9-,11-/m1/s1
InChIKeyQVHCVBQWCBITEZ-MWLCHTKSSA-N
MW231.36 g/mol
LogP1.21
Rot. Bonds3

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

1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-methylsulfanylethanone (PubChem CID 72921196) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-methylsulfanylethanone
PubChem CID72921196
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1
InChIInChI=1S/C11H21NO2S/c1-8(2)11(14)7-12(5-9(11)3)10(13)6-15-4/h8-9,14H,5-7H2,1-4H3/t9-,11-/m1/s1
InChIKeyQVHCVBQWCBITEZ-MWLCHTKSSA-N
XLogP1.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.21
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]-2-methylsulfanylethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-methylsulfanylethanone (CID 72921196) is 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-methylsulfanylethanone is CSCC(=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]-2-methylsulfanylethanone?
The InChIKey is QVHCVBQWCBITEZ-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8(2)11(14)7-12(5-9(11)3)10(13)6-15-4/h8-9,14H,5-7H2,1-4H3/t9-,11-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-methylsulfanylethanone?
1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 231.36 g/mol, XLogP of 1.21, 3 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]-2-methylsulfanylethanone is sourced from PubChem (CID 72921196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).