ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate

C17H16Br2N2O5 — CID 2332805

IUPACethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Br)cc(Br)c2O[C@@]1(N)[C@H](C#N)C(=O)OCC
InChIInChI=1S/C17H16Br2N2O5/c1-3-24-15(22)11-6-9-5-10(18)7-13(19)14(9)26-17(11,21)12(8-20)16(23)25-4-2/h5-7,12H,3-4,21H2,1-2H3/t12-,17-/m1/s1
InChIKeyGIADYTZMVGDCEP-SJKOYZFVSA-N
MW488.13 g/mol
LogP2.91
Rot. Bonds5

About ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate

ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate (PubChem CID 2332805) has the molecular formula C17H16Br2N2O5 and a molecular weight of 488.13 g/mol. Its IUPAC name is ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate
PubChem CID2332805
Molecular FormulaC17H16Br2N2O5
Molecular Weight488.13 g/mol
Exact Mass485.94
IUPAC Nameethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Br)cc(Br)c2O[C@@]1(N)[C@H](C#N)C(=O)OCC
InChIInChI=1S/C17H16Br2N2O5/c1-3-24-15(22)11-6-9-5-10(18)7-13(19)14(9)26-17(11,21)12(8-20)16(23)25-4-2/h5-7,12H,3-4,21H2,1-2H3/t12-,17-/m1/s1
InChIKeyGIADYTZMVGDCEP-SJKOYZFVSA-N
XLogP2.91
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.13
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate?
The IUPAC name of ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate (CID 2332805) is ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate.
What is the SMILES notation for ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate?
The canonical SMILES for ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate is CCOC(=O)C1=Cc2cc(Br)cc(Br)c2O[C@@]1(N)[C@H](C#N)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate?
The InChIKey is GIADYTZMVGDCEP-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H16Br2N2O5/c1-3-24-15(22)11-6-9-5-10(18)7-13(19)14(9)26-17(11,21)12(8-20)16(23)25-4-2/h5-7,12H,3-4,21H2,1-2H3/t12-,17-/m1/s1.
What are the key properties of ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate?
ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate has a molecular weight of 488.13 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]chromene-3-carboxylate is sourced from PubChem (CID 2332805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).