methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C20H17BrN2O5 — CID 1226230

About methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 1226230) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• PubChem CID: 1226230
• Molecular Formula: C20H17BrN2O5
• Molecular Weight: 445.27 g/mol
• Exact Mass: 444.03
• IUPAC Name: methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
• SMILES: COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(COc2ccc(Br)cc2)o1
• InChI: InChI=1S/C20H17BrN2O5/c1-11-17(20(24)25-2)18(15(9-22)19(23)27-11)16-8-7-14(28-16)10-26-13-5-3-12(21)4-6-13/h3-8,18H,10,23H2,1-2H3/t18-/m1/s1
• InChIKey: GTGUVYLPUNUNFQ-GOSISDBHSA-N
• XLogP: 3.88
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.27
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The IUPAC name of methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 1226230) is methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

What is the SMILES notation for methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The canonical SMILES for methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(COc2ccc(Br)cc2)o1.

What is the InChIKey of methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

The InChIKey is GTGUVYLPUNUNFQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c1-11-17(20(24)25-2)18(15(9-22)19(23)27-11)16-8-7-14(28-16)10-26-13-5-3-12(21)4-6-13/h3-8,18H,10,23H2,1-2H3/t18-/m1/s1.

What are the key properties of methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?

methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 445.27 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1226230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).