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

C23H35BFNO5 — CID 23570604

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C(CF)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C
InChIInChI=1S/C23H35BFNO5/c1-20(2,3)29-19(27)26-17(14-25)18(28-23(26,8)9)15-10-12-16(13-11-15)24-30-21(4,5)22(6,7)31-24/h10-13,17-18H,14H2,1-9H3
InChIKeyFXFTWFBHWKIGAP-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.37
Rot. Bonds3

About 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

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 (PubChem CID 23570604) has the molecular formula C23H35BFNO5 and a molecular weight of 435.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID23570604
Molecular FormulaC23H35BFNO5
Molecular Weight435.35 g/mol
Exact Mass435.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C(CF)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C
InChIInChI=1S/C23H35BFNO5/c1-20(2,3)29-19(27)26-17(14-25)18(28-23(26,8)9)15-10-12-16(13-11-15)24-30-21(4,5)22(6,7)31-24/h10-13,17-18H,14H2,1-9H3
InChIKeyFXFTWFBHWKIGAP-UHFFFAOYSA-N
XLogP4.37
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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 4-(fluoromethyl)-5-[4-(2-isocyanoethynyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23570627
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
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-(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 (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 (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 133058705
tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 147232508
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C(CF)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is FXFTWFBHWKIGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BFNO5/c1-20(2,3)29-19(27)26-17(14-25)18(28-23(26,8)9)15-10-12-16(13-11-15)24-30-21(4,5)22(6,7)31-24/h10-13,17-18H,14H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 435.35 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23570604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).