tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate

C16H19FN2O3 — CID 168823433

IUPACtert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate
SMILESCc1c(F)cc([C@@H]2CCON2C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C16H19FN2O3/c1-10-12(9-18)7-11(8-13(10)17)14-5-6-21-19(14)15(20)22-16(2,3)4/h7-8,14H,5-6H2,1-4H3/t14-/m0/s1
InChIKeyNDWWCSYXUKGXRJ-AWEZNQCLSA-N
MW306.34 g/mol
LogP3.62
Rot. Bonds1

About tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate

tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate (PubChem CID 168823433) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate
PubChem CID168823433
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Nametert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate
SMILESCc1c(F)cc([C@@H]2CCON2C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C16H19FN2O3/c1-10-12(9-18)7-11(8-13(10)17)14-5-6-21-19(14)15(20)22-16(2,3)4/h7-8,14H,5-6H2,1-4H3/t14-/m0/s1
InChIKeyNDWWCSYXUKGXRJ-AWEZNQCLSA-N
XLogP3.62
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
tert-butyl 3-(5-fluoro-4-methyl-3-pyridinyl)-1,2-oxazolidine-2-carboxylate
CID 175447838
tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376389
tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 175877325
tert-butyl (3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine-2-carboxylate;(3S)-3-(5-methylfuran-3-yl)-1,2-oxazolidine
CID 175877455
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid
CID 67558381
tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 155668576
(3S)-3-(5-fluoro-6-methyl-3-pyridinyl)-1,2-oxazolidine-2-carboxylic acid
CID 129188798
tert-butyl (2R)-2-[(4-cyano-2,5-difluorophenyl)carbamoyl]morpholine-4-carboxylate
CID 130221249
tert-butyl 4-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376580
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate (CID 168823433) is tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate is Cc1c(F)cc([C@@H]2CCON2C(=O)OC(C)(C)C)cc1C#N.
What is the InChIKey of tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate?
The InChIKey is NDWWCSYXUKGXRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-10-12(9-18)7-11(8-13(10)17)14-5-6-21-19(14)15(20)22-16(2,3)4/h7-8,14H,5-6H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate?
tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 168823433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).