tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C40H48F2N4O7 — CID 158659738

IUPACtert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C#CC#N)cc2)OC1(C)C.CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C#CC(N)=O)cc2)OC1(C)C
InChIInChI=1S/C20H25FN2O4.C20H23FN2O3/c1-19(2,3)27-18(25)23-15(12-21)17(26-20(23,4)5)14-9-6-13(7-10-14)8-11-16(22)24;1-19(2,3)26-18(24)23-16(13-21)17(25-20(23,4)5)15-10-8-14(9-11-15)7-6-12-22/h6-7,9-10,15,17H,12H2,1-5H3,(H2,22,24);8-11,16-17H,13H2,1-5H3/t15-,17-;16-,17-/m11/s1
InChIKeyICPJNGXIGASQQI-CNRWQQMOSA-N
MW734.84 g/mol
LogP6.85
Rot. Bonds4

About tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 158659738) has the molecular formula C40H48F2N4O7 and a molecular weight of 734.84 g/mol. Its IUPAC name is tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID158659738
Molecular FormulaC40H48F2N4O7
Molecular Weight734.84 g/mol
Exact Mass734.35
IUPAC Nametert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C#CC#N)cc2)OC1(C)C.CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C#CC(N)=O)cc2)OC1(C)C
InChIInChI=1S/C20H25FN2O4.C20H23FN2O3/c1-19(2,3)27-18(25)23-15(12-21)17(26-20(23,4)5)14-9-6-13(7-10-14)8-11-16(22)24;1-19(2,3)26-18(24)23-16(13-21)17(25-20(23,4)5)15-10-8-14(9-11-15)7-6-12-22/h6-7,9-10,15,17H,12H2,1-5H3,(H2,22,24);8-11,16-17H,13H2,1-5H3/t15-,17-;16-,17-/m11/s1
InChIKeyICPJNGXIGASQQI-CNRWQQMOSA-N
XLogP6.85
TPSA144.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.84
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23570627
4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
CID 23570556
tert-butyl 4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 23570604
tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23570619
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 58631215
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate
CID 23570581
tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 86695464
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl (4R,5R)-2,2-dimethyl-4-[(Z)-4-(4-nitrophenyl)but-3-enyl]-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 66939909
2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone
CID 123366921
tert-butyl 4-formyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 85079451

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 158659738) is tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C#CC#N)cc2)OC1(C)C.CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C#CC(N)=O)cc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ICPJNGXIGASQQI-CNRWQQMOSA-N. The full InChI is InChI=1S/C20H25FN2O4.C20H23FN2O3/c1-19(2,3)27-18(25)23-15(12-21)17(26-20(23,4)5)14-9-6-13(7-10-14)8-11-16(22)24;1-19(2,3)26-18(24)23-16(13-21)17(25-20(23,4)5)15-10-8-14(9-11-15)7-6-12-22/h6-7,9-10,15,17H,12H2,1-5H3,(H2,22,24);8-11,16-17H,13H2,1-5H3/t15-,17-;16-,17-/m11/s1.
What are the key properties of tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 734.84 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 158659738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).