(3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine

C11H11Cl3N2O4 — CID 775058

IUPAC(3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine
SMILESCO[C@@]1(c2ccc([N+](=O)[O-])cc2)C[C@H](C(Cl)(Cl)Cl)NO1
InChIInChI=1S/C11H11Cl3N2O4/c1-19-10(6-9(15-20-10)11(12,13)14)7-2-4-8(5-3-7)16(17)18/h2-5,9,15H,6H2,1H3/t9-,10+/m1/s1
InChIKeyLTXHOJYGXHNJGE-ZJUUUORDSA-N
MW341.58 g/mol
LogP3.06
Rot. Bonds3

About (3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine

(3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine (PubChem CID 775058) has the molecular formula C11H11Cl3N2O4 and a molecular weight of 341.58 g/mol. Its IUPAC name is (3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine.

Molecular Properties

Compound Name(3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine
PubChem CID775058
Molecular FormulaC11H11Cl3N2O4
Molecular Weight341.58 g/mol
Exact Mass339.98
IUPAC Name(3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine
SMILESCO[C@@]1(c2ccc([N+](=O)[O-])cc2)C[C@H](C(Cl)(Cl)Cl)NO1
InChIInChI=1S/C11H11Cl3N2O4/c1-19-10(6-9(15-20-10)11(12,13)14)7-2-4-8(5-3-7)16(17)18/h2-5,9,15H,6H2,1H3/t9-,10+/m1/s1
InChIKeyLTXHOJYGXHNJGE-ZJUUUORDSA-N
XLogP3.06
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane
CID 143933657
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CID 804648
3-tert-butyl-1-(4-nitrophenyl)cyclobutane-1-carbonitrile
CID 103193782
1-[(3,3-dimethoxycyclobutyl)methoxy]-4-nitrobenzene
CID 177362906
7-(4-methoxyphenyl)-5-methyl-1-(4-nitrophenyl)-8-oxabicyclo[3.2.1]octan-2-one
CID 101173888
1-(1,1-diiodoethoxy)-4-nitrobenzene
CID 163767908
2-methyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 10398625
(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid
CID 87672796
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
[2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol
CID 67560752
1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane
CID 623472
2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane
CID 12982692

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine?
The IUPAC name of (3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine (CID 775058) is (3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine.
What is the SMILES notation for (3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine?
The canonical SMILES for (3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine is CO[C@@]1(c2ccc([N+](=O)[O-])cc2)C[C@H](C(Cl)(Cl)Cl)NO1.
What is the InChIKey of (3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine?
The InChIKey is LTXHOJYGXHNJGE-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H11Cl3N2O4/c1-19-10(6-9(15-20-10)11(12,13)14)7-2-4-8(5-3-7)16(17)18/h2-5,9,15H,6H2,1H3/t9-,10+/m1/s1.
What are the key properties of (3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine?
(3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine has a molecular weight of 341.58 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-methoxy-5-(4-nitrophenyl)-3-(trichloromethyl)-1,2-oxazolidine is sourced from PubChem (CID 775058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).