4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid

C18H24FNO5 — CID 23570556

IUPAC4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1C(CF)C(c2ccc(C(=O)O)cc2)OC1(C)C
InChIInChI=1S/C18H24FNO5/c1-17(2,3)25-16(23)20-13(10-19)14(24-18(20,4)5)11-6-8-12(9-7-11)15(21)22/h6-9,13-14H,10H2,1-5H3,(H,21,22)
InChIKeyNOVRNTDJJAJFHX-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.77
Rot. Bonds3

About 4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid

4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid (PubChem CID 23570556) has the molecular formula C18H24FNO5 and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
PubChem CID23570556
Molecular FormulaC18H24FNO5
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1C(CF)C(c2ccc(C(=O)O)cc2)OC1(C)C
InChIInChI=1S/C18H24FNO5/c1-17(2,3)25-16(23)20-13(10-19)14(24-18(20,4)5)11-6-8-12(9-7-11)15(21)22/h6-9,13-14H,10H2,1-5H3,(H,21,22)
InChIKeyNOVRNTDJJAJFHX-UHFFFAOYSA-N
XLogP3.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid with MolForge

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Related Compounds

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-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23570627
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 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)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 86695464
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
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-formyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 85079451
tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77392057
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl 4-ethenyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77450449

Frequently Asked Questions

What is the IUPAC name of 4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid?
The IUPAC name of 4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid (CID 23570556) is 4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid?
The canonical SMILES for 4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid is CC(C)(C)OC(=O)N1C(CF)C(c2ccc(C(=O)O)cc2)OC1(C)C.
What is the InChIKey of 4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid?
The InChIKey is NOVRNTDJJAJFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO5/c1-17(2,3)25-16(23)20-13(10-19)14(24-18(20,4)5)11-6-8-12(9-7-11)15(21)22/h6-9,13-14H,10H2,1-5H3,(H,21,22).
What are the key properties of 4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid?
4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid has a molecular weight of 353.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid is sourced from PubChem (CID 23570556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).