2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile

C7H12N2O4S — CID 131142457

IUPAC2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile
SMILESCO[C@@H]1CN(S(=O)(=O)CC#N)C[C@H]1O
InChIInChI=1S/C7H12N2O4S/c1-13-7-5-9(4-6(7)10)14(11,12)3-2-8/h6-7,10H,3-5H2,1H3/t6-,7-/m1/s1
InChIKeyMONKUYWMNOGZLD-RNFRBKRXSA-N
MW220.25 g/mol
LogP-1.47
Rot. Bonds3

About 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile

2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile (PubChem CID 131142457) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile
PubChem CID131142457
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile
SMILESCO[C@@H]1CN(S(=O)(=O)CC#N)C[C@H]1O
InChIInChI=1S/C7H12N2O4S/c1-13-7-5-9(4-6(7)10)14(11,12)3-2-8/h6-7,10H,3-5H2,1H3/t6-,7-/m1/s1
InChIKeyMONKUYWMNOGZLD-RNFRBKRXSA-N
XLogP-1.47
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile?
The IUPAC name of 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile (CID 131142457) is 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile.
What is the SMILES notation for 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile?
The canonical SMILES for 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile is CO[C@@H]1CN(S(=O)(=O)CC#N)C[C@H]1O.
What is the InChIKey of 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile?
The InChIKey is MONKUYWMNOGZLD-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-13-7-5-9(4-6(7)10)14(11,12)3-2-8/h6-7,10H,3-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile?
2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile has a molecular weight of 220.25 g/mol, XLogP of -1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]sulfonylacetonitrile is sourced from PubChem (CID 131142457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).