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

C17H15F3N2O3 — CID 7310366

IUPACmethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2C(F)(F)F)C(C#N)=C(N)O1
InChIInChI=1S/C17H15F3N2O3/c1-3-12-14(16(23)24-2)13(10(8-21)15(22)25-12)9-6-4-5-7-11(9)17(18,19)20/h4-7,13H,3,22H2,1-2H3/t13-/m1/s1
InChIKeyMNCHJGRCDFQPER-CYBMUJFWSA-N
MW352.31 g/mol
LogP3.35
Rot. Bonds3

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

methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (PubChem CID 7310366) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
PubChem CID7310366
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Namemethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2C(F)(F)F)C(C#N)=C(N)O1
InChIInChI=1S/C17H15F3N2O3/c1-3-12-14(16(23)24-2)13(10(8-21)15(22)25-12)9-6-4-5-7-11(9)17(18,19)20/h4-7,13H,3,22H2,1-2H3/t13-/m1/s1
InChIKeyMNCHJGRCDFQPER-CYBMUJFWSA-N
XLogP3.35
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 40538461
methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 4203159
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
methyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 7332615
ethyl 6-amino-5-cyano-4-[2-iodo-3-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392501
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1069788

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate (CID 7310366) is methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2C(F)(F)F)C(C#N)=C(N)O1.
What is the InChIKey of methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is MNCHJGRCDFQPER-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-3-12-14(16(23)24-2)13(10(8-21)15(22)25-12)9-6-4-5-7-11(9)17(18,19)20/h4-7,13H,3,22H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate?
methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 352.31 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 7310366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).