ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate

C18H17F3N2O4 — CID 40538461

IUPACethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(COC)OC(N)=C(C#N)[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c1-3-26-17(24)15-13(9-25-2)27-16(23)11(8-22)14(15)10-6-4-5-7-12(10)18(19,20)21/h4-7,14H,3,9,23H2,1-2H3/t14-/m1/s1
InChIKeyMHJQKBCERHUXJJ-CQSZACIVSA-N
MW382.34 g/mol
LogP2.98
Rot. Bonds5

About ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (PubChem CID 40538461) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
PubChem CID40538461
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Nameethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(COC)OC(N)=C(C#N)[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c1-3-26-17(24)15-13(9-25-2)27-16(23)11(8-22)14(15)10-6-4-5-7-12(10)18(19,20)21/h4-7,14H,3,9,23H2,1-2H3/t14-/m1/s1
InChIKeyMHJQKBCERHUXJJ-CQSZACIVSA-N
XLogP2.98
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1050842
methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 3156372
methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 7310366
ethyl 6-amino-5-cyano-4-[2-iodo-3-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392501
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
ethyl 6-amino-5-cyano-4-[4-iodo-2-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392496
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate
CID 3843670
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1069788
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (CID 40538461) is ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(COC)OC(N)=C(C#N)[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is MHJQKBCERHUXJJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-3-26-17(24)15-13(9-25-2)27-16(23)11(8-22)14(15)10-6-4-5-7-12(10)18(19,20)21/h4-7,14H,3,9,23H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 382.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 40538461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).