dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate

C14H14F3NO5 — CID 102443687

IUPACdimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)ON(c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C14H14F3NO5/c1-21-12(19)9-10(13(20)22-2)23-18(11(9)14(15,16)17)8-6-4-3-5-7-8/h3-7,9-11H,1-2H3/t9-,10-,11-/m1/s1
InChIKeyFMVOXBIFTYUWHV-GMTAPVOTSA-N
MW333.26 g/mol
LogP1.70
Rot. Bonds3

About dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate

dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate (PubChem CID 102443687) has the molecular formula C14H14F3NO5 and a molecular weight of 333.26 g/mol. Its IUPAC name is dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate
PubChem CID102443687
Molecular FormulaC14H14F3NO5
Molecular Weight333.26 g/mol
Exact Mass333.08
IUPAC Namedimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)ON(c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C14H14F3NO5/c1-21-12(19)9-10(13(20)22-2)23-18(11(9)14(15,16)17)8-6-4-3-5-7-8/h3-7,9-11H,1-2H3/t9-,10-,11-/m1/s1
InChIKeyFMVOXBIFTYUWHV-GMTAPVOTSA-N
XLogP1.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-phenyloxaziridine-3-carboxylate
CID 87926352
methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
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dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate
CID 175109548
ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate
CID 46197270
dimethyl (3S,4S,5R)-2-benzoyl-5-(trifluoromethyl)pyrazolidin-1-ide-3,4-dicarboxylate
CID 134852750
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
dimethyl (2R,3S,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 101233498
methyl (3S,4R,5S)-5-hydroxy-5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
CID 102441654
dimethyl (3R,4S,5R)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate
CID 10782792
dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate
CID 10830397
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 101207863

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate?
The IUPAC name of dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate (CID 102443687) is dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)ON(c2ccccc2)[C@H]1C(F)(F)F.
What is the InChIKey of dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate?
The InChIKey is FMVOXBIFTYUWHV-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H14F3NO5/c1-21-12(19)9-10(13(20)22-2)23-18(11(9)14(15,16)17)8-6-4-3-5-7-8/h3-7,9-11H,1-2H3/t9-,10-,11-/m1/s1.
What are the key properties of dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate?
dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate has a molecular weight of 333.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4S,5R)-2-phenyl-3-(trifluoromethyl)-1,2-oxazolidine-4,5-dicarboxylate is sourced from PubChem (CID 102443687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).