methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate

C16H17F3N2O4 — CID 102098582

IUPACmethyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate
SMILESCOC(=O)C[C@@]1(C(F)(F)F)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17F3N2O4/c1-14(2)4-9(22)12-10(5-14)25-13(21)8(7-20)15(12,16(17,18)19)6-11(23)24-3/h4-6,21H2,1-3H3/t15-/m1/s1
InChIKeyYUNOGBLPFHRACP-OAHLLOKOSA-N
MW358.32 g/mol
LogP2.47
Rot. Bonds2

About methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate

methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate (PubChem CID 102098582) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate
PubChem CID102098582
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Namemethyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate
SMILESCOC(=O)C[C@@]1(C(F)(F)F)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17F3N2O4/c1-14(2)4-9(22)12-10(5-14)25-13(21)8(7-20)15(12,16(17,18)19)6-11(23)24-3/h4-6,21H2,1-3H3/t15-/m1/s1
InChIKeyYUNOGBLPFHRACP-OAHLLOKOSA-N
XLogP2.47
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate?
The IUPAC name of methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate (CID 102098582) is methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate is COC(=O)C[C@@]1(C(F)(F)F)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate?
The InChIKey is YUNOGBLPFHRACP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-14(2)4-9(22)12-10(5-14)25-13(21)8(7-20)15(12,16(17,18)19)6-11(23)24-3/h4-6,21H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate?
methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate has a molecular weight of 358.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(trifluoromethyl)-6,8-dihydrochromen-4-yl]acetate is sourced from PubChem (CID 102098582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).