ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate

C17H16Br2N2O5 — CID 1269065

IUPACethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2[C@@H]1[C@H](C#N)C(=O)OCC
InChIInChI=1S/C17H16Br2N2O5/c1-3-24-16(22)10(7-20)12-9-5-8(18)6-11(19)14(9)26-15(21)13(12)17(23)25-4-2/h5-6,10,12H,3-4,21H2,1-2H3/t10-,12+/m0/s1
InChIKeyHQAYJNIDSLXRNC-CMPLNLGQSA-N
MW488.13 g/mol
LogP3.12
Rot. Bonds5

About ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate

ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate (PubChem CID 1269065) has the molecular formula C17H16Br2N2O5 and a molecular weight of 488.13 g/mol. Its IUPAC name is ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate
PubChem CID1269065
Molecular FormulaC17H16Br2N2O5
Molecular Weight488.13 g/mol
Exact Mass485.94
IUPAC Nameethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2[C@@H]1[C@H](C#N)C(=O)OCC
InChIInChI=1S/C17H16Br2N2O5/c1-3-24-16(22)10(7-20)12-9-5-8(18)6-11(19)14(9)26-15(21)13(12)17(23)25-4-2/h5-6,10,12H,3-4,21H2,1-2H3/t10-,12+/m0/s1
InChIKeyHQAYJNIDSLXRNC-CMPLNLGQSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate?
The IUPAC name of ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate (CID 1269065) is ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(Br)cc(Br)cc2[C@@H]1[C@H](C#N)C(=O)OCC.
What is the InChIKey of ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate?
The InChIKey is HQAYJNIDSLXRNC-CMPLNLGQSA-N. The full InChI is InChI=1S/C17H16Br2N2O5/c1-3-24-16(22)10(7-20)12-9-5-8(18)6-11(19)14(9)26-15(21)13(12)17(23)25-4-2/h5-6,10,12H,3-4,21H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate?
ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate has a molecular weight of 488.13 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-amino-6,8-dibromo-4-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-4H-chromene-3-carboxylate is sourced from PubChem (CID 1269065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).