methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate

C14H15F2NO3 — CID 102432663

IUPACmethyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(F)(F)C1OC(C)(C)CN21
InChIInChI=1S/C14H15F2NO3/c1-13(2)7-17-10-5-4-8(11(18)19-3)6-9(10)14(15,16)12(17)20-13/h4-6,12H,7H2,1-3H3
InChIKeyVURLWHIJEAQVGC-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.52
Rot. Bonds1

About methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate

methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate (PubChem CID 102432663) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate
PubChem CID102432663
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Namemethyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(F)(F)C1OC(C)(C)CN21
InChIInChI=1S/C14H15F2NO3/c1-13(2)7-17-10-5-4-8(11(18)19-3)6-9(10)14(15,16)12(17)20-13/h4-6,12H,7H2,1-3H3
InChIKeyVURLWHIJEAQVGC-UHFFFAOYSA-N
XLogP2.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate?
The IUPAC name of methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate (CID 102432663) is methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate is COC(=O)c1ccc2c(c1)C(F)(F)C1OC(C)(C)CN21.
What is the InChIKey of methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate?
The InChIKey is VURLWHIJEAQVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-13(2)7-17-10-5-4-8(11(18)19-3)6-9(10)14(15,16)12(17)20-13/h4-6,12H,7H2,1-3H3.
What are the key properties of methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate?
methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate has a molecular weight of 283.27 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-2,2-dimethyl-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole-6-carboxylate is sourced from PubChem (CID 102432663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).