1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one

C10H19NO4S — CID 79028183

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)N1CCC[C@H]1CO)S(C)(=O)=O
InChIInChI=1S/C10H19NO4S/c1-10(2,16(3,14)15)9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyTZIOLYDHBWQHHM-QMMMGPOBSA-N
MW249.33 g/mol
LogP-0.21
Rot. Bonds3

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 79028183) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID79028183
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)N1CCC[C@H]1CO)S(C)(=O)=O
InChIInChI=1S/C10H19NO4S/c1-10(2,16(3,14)15)9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyTZIOLYDHBWQHHM-QMMMGPOBSA-N
XLogP-0.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one (CID 79028183) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one is CC(C)(C(=O)N1CCC[C@H]1CO)S(C)(=O)=O.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is TZIOLYDHBWQHHM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,16(3,14)15)9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 249.33 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 79028183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).