1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one

C11H21NO3S — CID 126835544

IUPAC1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
SMILESCOC[C@@H]1C[C@@H](O)CN1C(=O)C(C)CSC
InChIInChI=1S/C11H21NO3S/c1-8(7-16-3)11(14)12-5-10(13)4-9(12)6-15-2/h8-10,13H,4-7H2,1-3H3/t8?,9-,10+/m0/s1
InChIKeyBUFPGFKWNCBFTB-CBMCFHRWSA-N
MW247.36 g/mol
LogP0.59
Rot. Bonds5

About 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one

1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one (PubChem CID 126835544) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
PubChem CID126835544
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
SMILESCOC[C@@H]1C[C@@H](O)CN1C(=O)C(C)CSC
InChIInChI=1S/C11H21NO3S/c1-8(7-16-3)11(14)12-5-10(13)4-9(12)6-15-2/h8-10,13H,4-7H2,1-3H3/t8?,9-,10+/m0/s1
InChIKeyBUFPGFKWNCBFTB-CBMCFHRWSA-N
XLogP0.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one with MolForge

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Related Compounds

(2S,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 66670441
[4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-2-yl]methoxy-propan-2-ylphosphinous acid
CID 176953458
1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one
CID 144812092
(3R,5S)-1-amino-5-(methoxymethyl)pyrrolidin-3-ol
CID 45078936
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
(2R)-2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 104908660
4-(3-fluorophenyl)-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 126819662
2-chloro-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056203
2-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 66056619
1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 166590663
1-[(2S,4R)-4-ethoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 153365620
(2S,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 175152885

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one (CID 126835544) is 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one is COC[C@@H]1C[C@@H](O)CN1C(=O)C(C)CSC.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
The InChIKey is BUFPGFKWNCBFTB-CBMCFHRWSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(7-16-3)11(14)12-5-10(13)4-9(12)6-15-2/h8-10,13H,4-7H2,1-3H3/t8?,9-,10+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one?
1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one has a molecular weight of 247.36 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 126835544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).