(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid

C12H8F6N2O5 — CID 126600567

IUPAC(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H8F6N2O5/c13-11(14,15)6-3-5(1-2-7(6)20(23)24)19-4-8(9(21)22)25-10(19)12(16,17)18/h1-3,8,10H,4H2,(H,21,22)/t8-,10+/m0/s1
InChIKeyZWZPDCKXXAQXHL-WCBMZHEXSA-N
MW374.19 g/mol
LogP2.79
Rot. Bonds3

About (2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid

(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid (PubChem CID 126600567) has the molecular formula C12H8F6N2O5 and a molecular weight of 374.19 g/mol. Its IUPAC name is (2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
PubChem CID126600567
Molecular FormulaC12H8F6N2O5
Molecular Weight374.19 g/mol
Exact Mass374.03
IUPAC Name(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H8F6N2O5/c13-11(14,15)6-3-5(1-2-7(6)20(23)24)19-4-8(9(21)22)25-10(19)12(16,17)18/h1-3,8,10H,4H2,(H,21,22)/t8-,10+/m0/s1
InChIKeyZWZPDCKXXAQXHL-WCBMZHEXSA-N
XLogP2.79
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
[(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol
CID 126600223
[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 159580602
N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600224
(2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600252
3-(3-chloro-4-nitrophenyl)-N-(6-cyano-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600452
(2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600302
N-(4-acetamidophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600166
4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile
CID 126600439
[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 126600163
(2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine
CID 59410064
4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600458

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid (CID 126600567) is (2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid is O=C(O)[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)[C@@H](C(F)(F)F)O1.
What is the InChIKey of (2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is ZWZPDCKXXAQXHL-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H8F6N2O5/c13-11(14,15)6-3-5(1-2-7(6)20(23)24)19-4-8(9(21)22)25-10(19)12(16,17)18/h1-3,8,10H,4H2,(H,21,22)/t8-,10+/m0/s1.
What are the key properties of (2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 374.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 126600567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).