[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate

C17H17F3N2O7 — CID 88671305

IUPAC[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
SMILESC[C@H]1O[C@@H](CC=O)C[C@H](NC(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17F3N2O7/c1-9-14(29-15(24)10-2-4-11(5-3-10)22(26)27)13(8-12(28-9)6-7-23)21-16(25)17(18,19)20/h2-5,7,9,12-14H,6,8H2,1H3,(H,21,25)/t9-,12+,13+,14+/m1/s1
InChIKeyXBDGVTRHBGUOBJ-HYNSBDGHSA-N
MW418.32 g/mol
LogP1.93
Rot. Bonds6

About [(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate

[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate (PubChem CID 88671305) has the molecular formula C17H17F3N2O7 and a molecular weight of 418.32 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
PubChem CID88671305
Molecular FormulaC17H17F3N2O7
Molecular Weight418.32 g/mol
Exact Mass418.10
IUPAC Name[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
SMILESC[C@H]1O[C@@H](CC=O)C[C@H](NC(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17F3N2O7/c1-9-14(29-15(24)10-2-4-11(5-3-10)22(26)27)13(8-12(28-9)6-7-23)21-16(25)17(18,19)20/h2-5,7,9,12-14H,6,8H2,1H3,(H,21,25)/t9-,12+,13+,14+/m1/s1
InChIKeyXBDGVTRHBGUOBJ-HYNSBDGHSA-N
XLogP1.93
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88696217
[(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate
CID 10699652
[(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate
CID 70477955
[(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 88671130
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid
CID 11618063
N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide
CID 10391104
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide
CID 57271170
[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate
CID 101459790
[(2S,3R,4R,6S)-6-hydroxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 15143831
[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate
CID 143964092

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate (CID 88671305) is [(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate is C[C@H]1O[C@@H](CC=O)C[C@H](NC(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate?
The InChIKey is XBDGVTRHBGUOBJ-HYNSBDGHSA-N. The full InChI is InChI=1S/C17H17F3N2O7/c1-9-14(29-15(24)10-2-4-11(5-3-10)22(26)27)13(8-12(28-9)6-7-23)21-16(25)17(18,19)20/h2-5,7,9,12-14H,6,8H2,1H3,(H,21,25)/t9-,12+,13+,14+/m1/s1.
What are the key properties of [(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate?
[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate has a molecular weight of 418.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 88671305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).