tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate

C13H16N2O4S — CID 116688148

IUPACtert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccnc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)9-20(17,18)8-10-4-5-15-11(6-10)7-14/h4-6H,8-9H2,1-3H3
InChIKeyYWWFYDMSJVGSEY-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.21
Rot. Bonds4

About tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate

tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate (PubChem CID 116688148) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate
PubChem CID116688148
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nametert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccnc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)9-20(17,18)8-10-4-5-15-11(6-10)7-14/h4-6H,8-9H2,1-3H3
InChIKeyYWWFYDMSJVGSEY-UHFFFAOYSA-N
XLogP1.21
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-amino-2-methylpropyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81189261
4-(2-methylpropylsulfonylmethyl)pyridine-2-carbonitrile
CID 64689751
tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile
CID 64690171
3-(2-cyano-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57115707
4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbonitrile
CID 112587627
3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid
CID 63882358
tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate
CID 22939540
methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63880461
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid
CID 116686614
4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81191591
4-[(3-methylpentan-3-ylamino)methyl]pyridine-2-carbonitrile
CID 103829289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate (CID 116688148) is tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate is CC(C)(C)OC(=O)CS(=O)(=O)Cc1ccnc(C#N)c1.
What is the InChIKey of tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate?
The InChIKey is YWWFYDMSJVGSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)9-20(17,18)8-10-4-5-15-11(6-10)7-14/h4-6H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate?
tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate has a molecular weight of 296.35 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate is sourced from PubChem (CID 116688148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).