1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone

C7H13NO4S — CID 79030084

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C7H13NO4S/c1-13(11,12)5-7(10)8-3-2-6(9)4-8/h6,9H,2-5H2,1H3/t6-/m0/s1
InChIKeyDVSIMFYRQDUFBM-LURJTMIESA-N
MW207.25 g/mol
LogP-1.38
Rot. Bonds2

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone (PubChem CID 79030084) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone
PubChem CID79030084
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C7H13NO4S/c1-13(11,12)5-7(10)8-3-2-6(9)4-8/h6,9H,2-5H2,1H3/t6-/m0/s1
InChIKeyDVSIMFYRQDUFBM-LURJTMIESA-N
XLogP-1.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone
CID 81466280
1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone
CID 80661760
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107028868
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 130920541
2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one
CID 171725648
N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 66291157
1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione
CID 134480941
N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]acetamide
CID 62917262
2-(diethylamino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111560906
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 64679140
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone (CID 79030084) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1CC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone?
The InChIKey is DVSIMFYRQDUFBM-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO4S/c1-13(11,12)5-7(10)8-3-2-6(9)4-8/h6,9H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone has a molecular weight of 207.25 g/mol, XLogP of -1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 79030084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).