methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate

C16H16N4O2 — CID 94810882

IUPACmethyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate
SMILESCOC(=O)[C@H](C#N)c1nc2ccccc2nc1NCC1CC1
InChIInChI=1S/C16H16N4O2/c1-22-16(21)11(8-17)14-15(18-9-10-6-7-10)20-13-5-3-2-4-12(13)19-14/h2-5,10-11H,6-7,9H2,1H3,(H,18,20)/t11-/m1/s1
InChIKeyIWJUCFITXDOYPB-LLVKDONJSA-N
MW296.33 g/mol
LogP2.23
Rot. Bonds5

About methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate

methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate (PubChem CID 94810882) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate
PubChem CID94810882
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Namemethyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate
SMILESCOC(=O)[C@H](C#N)c1nc2ccccc2nc1NCC1CC1
InChIInChI=1S/C16H16N4O2/c1-22-16(21)11(8-17)14-15(18-9-10-6-7-10)20-13-5-3-2-4-12(13)19-14/h2-5,10-11H,6-7,9H2,1H3,(H,18,20)/t11-/m1/s1
InChIKeyIWJUCFITXDOYPB-LLVKDONJSA-N
XLogP2.23
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate?
The IUPAC name of methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate (CID 94810882) is methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate is COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCC1CC1.
What is the InChIKey of methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate?
The InChIKey is IWJUCFITXDOYPB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-22-16(21)11(8-17)14-15(18-9-10-6-7-10)20-13-5-3-2-4-12(13)19-14/h2-5,10-11H,6-7,9H2,1H3,(H,18,20)/t11-/m1/s1.
What are the key properties of methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate?
methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate has a molecular weight of 296.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyano-2-[3-(cyclopropylmethylamino)quinoxalin-2-yl]acetate is sourced from PubChem (CID 94810882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).