(2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H14N2O5S — CID 64713529

IUPAC(2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1cccc(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C13H14N2O5S/c14-6-9-2-1-3-10(4-9)8-21(19,20)15-7-11(16)5-12(15)13(17)18/h1-4,11-12,16H,5,7-8H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyVGOMKUJOTNJCHD-RYUDHWBXSA-N
MW310.33 g/mol
LogP-0.09
Rot. Bonds4

About (2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64713529) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is (2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64713529
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name(2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1cccc(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C13H14N2O5S/c14-6-9-2-1-3-10(4-9)8-21(19,20)15-7-11(16)5-12(15)13(17)18/h1-4,11-12,16H,5,7-8H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyVGOMKUJOTNJCHD-RYUDHWBXSA-N
XLogP-0.09
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 106996500
3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
CID 61234615
(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 165163506
3-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63846561
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120725915
(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712507
(2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842309
(2R,4R)-4-hydroxy-1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000827
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
CID 124740854

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64713529) is (2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid is N#Cc1cccc(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is VGOMKUJOTNJCHD-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H14N2O5S/c14-6-9-2-1-3-10(4-9)8-21(19,20)15-7-11(16)5-12(15)13(17)18/h1-4,11-12,16H,5,7-8H2,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3-cyanophenyl)methylsulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).