1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one

C12H23NO2S — CID 154672934

IUPAC1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESCSC1C[C@@H](O)CN1C(=O)C(C)C(C)(C)C
InChIInChI=1S/C12H23NO2S/c1-8(12(2,3)4)11(15)13-7-9(14)6-10(13)16-5/h8-10,14H,6-7H2,1-5H3/t8?,9-,10?/m1/s1
InChIKeyOUFXUSFLQMSIGV-HWOCKDDLSA-N
MW245.39 g/mol
LogP1.95
Rot. Bonds2

About 1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one

1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one (PubChem CID 154672934) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one.

Molecular Properties

Compound Name1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
PubChem CID154672934
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESCSC1C[C@@H](O)CN1C(=O)C(C)C(C)(C)C
InChIInChI=1S/C12H23NO2S/c1-8(12(2,3)4)11(15)13-7-9(14)6-10(13)16-5/h8-10,14H,6-7H2,1-5H3/t8?,9-,10?/m1/s1
InChIKeyOUFXUSFLQMSIGV-HWOCKDDLSA-N
XLogP1.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Hydroxypyrrolidin-1-yl)-2,3,3-trimethylbutan-1-one
CID 89148477
2-Hydroxy-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 123299254
3-Hydroxy-1-(2-methyl-1-methylsulfanylbutyl)pyrrolidin-2-one
CID 123921706
2-Hydroxy-3-methyl-1-[3-methyl-3-(methylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
CID 124000905
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 131070059
(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 163816353
3-(2,3-Dihydroxypropyl)-2-pentan-3-yl-1,3-thiazolidin-4-one
CID 3802817
3-[(2S)-2,3-dihydroxypropyl]-2-pentan-3-yl-1,3-thiazolidin-4-one
CID 23797754
1-(3-Hydroxypyrrolidin-1-yl)-3-methylsulfanylpropan-1-one
CID 62917592
4-Hydroxy-1-(2-methyl-3-methylsulfanylpropyl)pyrrolidin-2-one
CID 64158559
(3-Hydroxypyrrolidin-1-yl)-(thiolan-3-yl)methanone
CID 64164950
N-(2-hydroxypropyl)-N-methylthiolane-3-carboxamide
CID 64166302

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The IUPAC name of 1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one (CID 154672934) is 1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one.
What is the SMILES notation for 1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The canonical SMILES for 1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one is CSC1C[C@@H](O)CN1C(=O)C(C)C(C)(C)C.
What is the InChIKey of 1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The InChIKey is OUFXUSFLQMSIGV-HWOCKDDLSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-8(12(2,3)4)11(15)13-7-9(14)6-10(13)16-5/h8-10,14H,6-7H2,1-5H3/t8?,9-,10?/m1/s1.
What are the key properties of 1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one has a molecular weight of 245.39 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-hydroxy-2-methylsulfanylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one is sourced from PubChem (CID 154672934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).