tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H26FN3O3S — CID 23570619

IUPACtert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CF)C(c2ccc(-c3cnc(N)s3)cc2)OC1(C)C
InChIInChI=1S/C20H26FN3O3S/c1-19(2,3)27-18(25)24-14(10-21)16(26-20(24,4)5)13-8-6-12(7-9-13)15-11-23-17(22)28-15/h6-9,11,14,16H,10H2,1-5H3,(H2,22,23)
InChIKeyMKIKFNJHAIIXHG-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.77
Rot. Bonds3

About tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 23570619) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID23570619
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Nametert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CF)C(c2ccc(-c3cnc(N)s3)cc2)OC1(C)C
InChIInChI=1S/C20H26FN3O3S/c1-19(2,3)27-18(25)24-14(10-21)16(26-20(24,4)5)13-8-6-12(7-9-13)15-11-23-17(22)28-15/h6-9,11,14,16H,10H2,1-5H3,(H2,22,23)
InChIKeyMKIKFNJHAIIXHG-UHFFFAOYSA-N
XLogP4.77
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
CID 23570556
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 (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 86695464
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 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 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23570627
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
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone
CID 123366921
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
2,2-dichloro-1-[(4S,5R)-4-(fluoromethyl)-5-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone
CID 86713183
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 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 23570619) is tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CF)C(c2ccc(-c3cnc(N)s3)cc2)OC1(C)C.
What is the InChIKey of tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MKIKFNJHAIIXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-19(2,3)27-18(25)24-14(10-21)16(26-20(24,4)5)13-8-6-12(7-9-13)15-11-23-17(22)28-15/h6-9,11,14,16H,10H2,1-5H3,(H2,22,23).
What are the key properties of tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 23570619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).