1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

C9H17NO4S — CID 79028973

IUPAC1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C9H17NO4S/c1-15(13,14)6-4-9(12)10-5-2-3-8(10)7-11/h8,11H,2-7H2,1H3/t8-/m1/s1
InChIKeyFPDIHFHVMACGDD-MRVPVSSYSA-N
MW235.30 g/mol
LogP-0.60
Rot. Bonds4

About 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 79028973) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID79028973
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C9H17NO4S/c1-15(13,14)6-4-9(12)10-5-2-3-8(10)7-11/h8,11H,2-7H2,1H3/t8-/m1/s1
InChIKeyFPDIHFHVMACGDD-MRVPVSSYSA-N
XLogP-0.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Hydroxypentan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713209
1-(1-Hydroxy-4-methylsulfanylbutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713255
1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713257
S-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282342
(2S)-2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidine-1-carboxylic acid
CID 134324908
(2R,5S)-2-(hydroxymethyl)-5-methylsulfonylpyrrolidine-1-carboxylic acid
CID 135241282
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate
CID 141730732
(2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylic acid
CID 146447726
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-methylsulfonylpyrrolidine-1-carboxylate
CID 146477584
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 14192038
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 14192039
S-[(2R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 23257993

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (CID 79028973) is 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCC[C@@H]1CO.
What is the InChIKey of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is FPDIHFHVMACGDD-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-15(13,14)6-4-9(12)10-5-2-3-8(10)7-11/h8,11H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 235.30 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 79028973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).