2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile

C8H14N2O3S — CID 66291647

IUPAC2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C8H14N2O3S/c1-2-8(5-9)14(12,13)10-4-3-7(11)6-10/h7-8,11H,2-4,6H2,1H3/t7-,8?/m1/s1
InChIKeyOLSAMKWKROHZBG-GVHYBUMESA-N
MW218.28 g/mol
LogP-0.32
Rot. Bonds3

About 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile

2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile (PubChem CID 66291647) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile.

Molecular Properties

Compound Name2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile
PubChem CID66291647
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C8H14N2O3S/c1-2-8(5-9)14(12,13)10-4-3-7(11)6-10/h7-8,11H,2-4,6H2,1H3/t7-,8?/m1/s1
InChIKeyOLSAMKWKROHZBG-GVHYBUMESA-N
XLogP-0.32
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile?
The IUPAC name of 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile (CID 66291647) is 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile.
What is the SMILES notation for 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile?
The canonical SMILES for 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile is CCC(C#N)S(=O)(=O)N1CC[C@@H](O)C1.
What is the InChIKey of 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile?
The InChIKey is OLSAMKWKROHZBG-GVHYBUMESA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-2-8(5-9)14(12,13)10-4-3-7(11)6-10/h7-8,11H,2-4,6H2,1H3/t7-,8?/m1/s1.
What are the key properties of 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile?
2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile has a molecular weight of 218.28 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbutanenitrile is sourced from PubChem (CID 66291647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).