tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate

C23H32F2N2O6 — CID 175771914

IUPACtert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C2C1CON2CC(O)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H32F2N2O6/c1-21(2,3)33-20(30)26-14-23(24,25)18-16(26)13-32-27(18)11-17(28)22(4,5)19(29)31-12-15-9-7-6-8-10-15/h6-10,16-18,28H,11-14H2,1-5H3
InChIKeyOMBPUDYQDFETHE-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate

tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate (PubChem CID 175771914) has the molecular formula C23H32F2N2O6 and a molecular weight of 470.51 g/mol. Its IUPAC name is tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
PubChem CID175771914
Molecular FormulaC23H32F2N2O6
Molecular Weight470.51 g/mol
Exact Mass470.22
IUPAC Nametert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C2C1CON2CC(O)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H32F2N2O6/c1-21(2,3)33-20(30)26-14-23(24,25)18-16(26)13-32-27(18)11-17(28)22(4,5)19(29)31-12-15-9-7-6-8-10-15/h6-10,16-18,28H,11-14H2,1-5H3
InChIKeyOMBPUDYQDFETHE-UHFFFAOYSA-N
XLogP2.99
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aR)-6,6-difluoro-1-[(2S)-2-fluoro-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 175771722
(3R)-4-[(3aS,6aS)-6,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-(difluoromethoxy)-2,2-dimethylbutanoic acid
CID 175771789
tert-butyl 6,6-difluoro-1-[2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 175771918
1-O-benzyl 5-O-tert-butyl (3aR,6aR)-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 163283934
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
CID 10568792
benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 163283987
benzyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate
CID 175771938
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate?
The IUPAC name of tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate (CID 175771914) is tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate?
The canonical SMILES for tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C2C1CON2CC(O)C(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate?
The InChIKey is OMBPUDYQDFETHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N2O6/c1-21(2,3)33-20(30)26-14-23(24,25)18-16(26)13-32-27(18)11-17(28)22(4,5)19(29)31-12-15-9-7-6-8-10-15/h6-10,16-18,28H,11-14H2,1-5H3.
What are the key properties of tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate?
tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate has a molecular weight of 470.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate is sourced from PubChem (CID 175771914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).