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

C15H14ClF3N2O6 — CID 88696217

IUPAC[(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
SMILESC[C@H]1O[C@H](Cl)C[C@H](NC(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14ClF3N2O6/c1-7-12(10(6-11(16)26-7)20-14(23)15(17,18)19)27-13(22)8-2-4-9(5-3-8)21(24)25/h2-5,7,10-12H,6H2,1H3,(H,20,23)/t7-,10+,11+,12+/m1/s1
InChIKeyOTACEVQPAKEQEB-VNLLXPHSSA-N
MW410.73 g/mol
LogP2.54
Rot. Bonds4

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

[(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate (PubChem CID 88696217) has the molecular formula C15H14ClF3N2O6 and a molecular weight of 410.73 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
PubChem CID88696217
Molecular FormulaC15H14ClF3N2O6
Molecular Weight410.73 g/mol
Exact Mass410.05
IUPAC Name[(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
SMILESC[C@H]1O[C@H](Cl)C[C@H](NC(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14ClF3N2O6/c1-7-12(10(6-11(16)26-7)20-14(23)15(17,18)19)27-13(22)8-2-4-9(5-3-8)21(24)25/h2-5,7,10-12H,6H2,1H3,(H,20,23)/t7-,10+,11+,12+/m1/s1
InChIKeyOTACEVQPAKEQEB-VNLLXPHSSA-N
XLogP2.54
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.73
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate
CID 70477955
[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88671305
[(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
[(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate
CID 101133297
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
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
(2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid
CID 11618063
[(2S,3R,4R,6S)-6-hydroxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 15143831
[(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
[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate
CID 142537483
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate (CID 88696217) is [(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate is C[C@H]1O[C@H](Cl)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)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate?
The InChIKey is OTACEVQPAKEQEB-VNLLXPHSSA-N. The full InChI is InChI=1S/C15H14ClF3N2O6/c1-7-12(10(6-11(16)26-7)20-14(23)15(17,18)19)27-13(22)8-2-4-9(5-3-8)21(24)25/h2-5,7,10-12H,6H2,1H3,(H,20,23)/t7-,10+,11+,12+/m1/s1.
What are the key properties of [(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate?
[(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate has a molecular weight of 410.73 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 88696217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).