(2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid

C14H12ClF3N2O3 — CID 126600631

IUPAC(2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
SMILESCC[C@]1(C(F)(F)F)O[C@H](C(=O)O)CN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H12ClF3N2O3/c1-2-13(14(16,17)18)20(7-11(23-13)12(21)22)9-4-3-8(6-19)10(15)5-9/h3-5,11H,2,7H2,1H3,(H,21,22)/t11-,13+/m0/s1
InChIKeyUNUUWMQPFWSCMU-WCQYABFASA-N
MW348.71 g/mol
LogP3.17
Rot. Bonds3

About (2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid

(2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid (PubChem CID 126600631) has the molecular formula C14H12ClF3N2O3 and a molecular weight of 348.71 g/mol. Its IUPAC name is (2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
PubChem CID126600631
Molecular FormulaC14H12ClF3N2O3
Molecular Weight348.71 g/mol
Exact Mass348.05
IUPAC Name(2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
SMILESCC[C@]1(C(F)(F)F)O[C@H](C(=O)O)CN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H12ClF3N2O3/c1-2-13(14(16,17)18)20(7-11(23-13)12(21)22)9-4-3-8(6-19)10(15)5-9/h3-5,11H,2,7H2,1H3,(H,21,22)/t11-,13+/m0/s1
InChIKeyUNUUWMQPFWSCMU-WCQYABFASA-N
XLogP3.17
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid with MolForge

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Related Compounds

2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
CID 151701054
4-[(5R)-5-ethyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611048
1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
CID 62944659
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid
CID 62945990
2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56960839
2-chloro-4-[2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 67130087
2-chloro-4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56960838
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63511005
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706574

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid (CID 126600631) is (2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid is CC[C@]1(C(F)(F)F)O[C@H](C(=O)O)CN1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is UNUUWMQPFWSCMU-WCQYABFASA-N. The full InChI is InChI=1S/C14H12ClF3N2O3/c1-2-13(14(16,17)18)20(7-11(23-13)12(21)22)9-4-3-8(6-19)10(15)5-9/h3-5,11H,2,7H2,1H3,(H,21,22)/t11-,13+/m0/s1.
What are the key properties of (2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
(2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 348.71 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-(3-chloro-4-cyanophenyl)-2-ethyl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 126600631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).