ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate

C13H16FNO3 — CID 102101131

IUPACethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)O[C@@H]1F
InChIInChI=1S/C13H16FNO3/c1-3-17-13(16)10-11(15(2)18-12(10)14)9-7-5-4-6-8-9/h4-8,10-12H,3H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyMEJOSJYOHNKTAF-UTUOFQBUSA-N
MW253.27 g/mol
LogP2.08
Rot. Bonds3

About ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate

ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate (PubChem CID 102101131) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
PubChem CID102101131
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nameethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)O[C@@H]1F
InChIInChI=1S/C13H16FNO3/c1-3-17-13(16)10-11(15(2)18-12(10)14)9-7-5-4-6-8-9/h4-8,10-12H,3H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyMEJOSJYOHNKTAF-UTUOFQBUSA-N
XLogP2.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)tetrahydro-4-isoxazolecarboxylate
CID 2766902
2-Methyl-4-methylene-3-(p-tolyl)isoxazolidin-5-one
CID 16126611
2-Methyl-4-methylidene-3-phenyl-1,2-oxazolidin-5-one
CID 44409021
ethyl (3S,4R,5S)-2-methyl-3,5-diphenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate
CID 391367
(3S,4R,5R)-5-Hydroxy-2-methyl-3-phenyl-5-trifluoromethyl-isoxazolidine-4-carboxylic acid ethyl ester
CID 10892526
Ethyl 2-(diphenylmethyl)-3-[4-(trifluoromethyl)phenyl]isoxazolidine-4-carboxylate
CID 129842455
3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate
CID 135002097
3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate
CID 135003603
Ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate
CID 164675222
Ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate
CID 164675462
(3R,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 9965552
(3S,4R)-2-benzyl-4-methyl-3-phenyl-1,2-oxazolidin-5-one
CID 11402901

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
The IUPAC name of ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate (CID 102101131) is ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)O[C@@H]1F.
What is the InChIKey of ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
The InChIKey is MEJOSJYOHNKTAF-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-17-13(16)10-11(15(2)18-12(10)14)9-7-5-4-6-8-9/h4-8,10-12H,3H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 102101131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).