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

C18H30F2N2O6 — CID 175771918

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C2C1CON2CC(C)(O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30F2N2O6/c1-15(2,3)27-13(23)17(7,25)9-22-12-11(8-26-22)21(10-18(12,19)20)14(24)28-16(4,5)6/h11-12,25H,8-10H2,1-7H3
InChIKeyMAKZJVZOMILNDW-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.95
Rot. Bonds3

About 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

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 (PubChem CID 175771918) has the molecular formula C18H30F2N2O6 and a molecular weight of 408.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175771918
Molecular FormulaC18H30F2N2O6
Molecular Weight408.44 g/mol
Exact Mass408.21
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C2C1CON2CC(C)(O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30F2N2O6/c1-15(2,3)27-13(23)17(7,25)9-22-12-11(8-26-22)21(10-18(12,19)20)14(24)28-16(4,5)6/h11-12,25H,8-10H2,1-7H3
InChIKeyMAKZJVZOMILNDW-UHFFFAOYSA-N
XLogP1.95
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 175771914
tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 97290179
tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 175771715
tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 163283898
tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 123776384
tert-butyl (3aS,6aR)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-2-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate
CID 163284074
tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate
CID 167404640
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl (5S)-5-(aminomethyl)-2,2-dimethylmorpholine-4-carboxylate
CID 155291086
tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate
CID 141300395
tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate
CID 25001209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(F)(F)C2C1CON2CC(C)(O)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is MAKZJVZOMILNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2N2O6/c1-15(2,3)27-13(23)17(7,25)9-22-12-11(8-26-22)21(10-18(12,19)20)14(24)28-16(4,5)6/h11-12,25H,8-10H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 408.44 g/mol, XLogP of 1.95, 3 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-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate is sourced from PubChem (CID 175771918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).