ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate

C13H14N2O3 — CID 3246196

IUPACethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate
SMILESCCOC(=O)[C@@H](O)Cc1cnc2ccccc2n1
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)12(16)7-9-8-14-10-5-3-4-6-11(10)15-9/h3-6,8,12,16H,2,7H2,1H3/t12-/m0/s1
InChIKeyXFNWPISIHLSULE-LBPRGKRZSA-N
MW246.27 g/mol
LogP1.10
Rot. Bonds4

About ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate

ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate (PubChem CID 3246196) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate
PubChem CID3246196
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate
SMILESCCOC(=O)[C@@H](O)Cc1cnc2ccccc2n1
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)12(16)7-9-8-14-10-5-3-4-6-11(10)15-9/h3-6,8,12,16H,2,7H2,1H3/t12-/m0/s1
InChIKeyXFNWPISIHLSULE-LBPRGKRZSA-N
XLogP1.10
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-hydroxy-3-(2-quinoxalinyl)propanoate
CID 241510
(2R,3S)-4-quinoxalin-2-ylbutane-1,2,3-triol
CID 14298611
4-(Quinoxalin-2-yl)butane-1,2,3-triol
CID 14298609
3-(Quinoxalin-2-yl)propanoic acid
CID 292504
Ethyl 2-oxo-3-(2-quinoxalinyl)propanoate
CID 241503
2-(Quinoxalin-2-yl)acetic acid
CID 33701096
Butyl 2,2-difluoro-2-quinoxalin-2-ylacetate
CID 166047484
(S)-2-Amino-3-(quinoxalin-2-yl)propanoic acid
CID 69078046
2-(2',3'-Dihydroxypropyl)-quinoxaline
CID 13181291
(2s,3r)-4-(Quinoxalin-2-yl)butane-1,2,3-triol
CID 14298610
2-(1,2,3-Trihydroxypropyl)quinoxaline
CID 86062388
(2S)-2-amino-6-[(2,3-dihydroxy-4-quinoxalin-2-ylbutyl)amino]hexanoic acid
CID 91014511

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate (CID 3246196) is ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate is CCOC(=O)[C@@H](O)Cc1cnc2ccccc2n1.
What is the InChIKey of ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate?
The InChIKey is XFNWPISIHLSULE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-18-13(17)12(16)7-9-8-14-10-5-3-4-6-11(10)15-9/h3-6,8,12,16H,2,7H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate?
ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate has a molecular weight of 246.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-3-quinoxalin-2-ylpropanoate is sourced from PubChem (CID 3246196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).