tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C21H27F2N3O3 — CID 154631027

IUPACtert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(N3CCCC3)ON=C(c3ccc(F)cc3F)C2C1
InChIInChI=1S/C21H27F2N3O3/c1-20(2,3)28-19(27)25-11-8-21(26-9-4-5-10-26)16(13-25)18(24-29-21)15-7-6-14(22)12-17(15)23/h6-7,12,16H,4-5,8-11,13H2,1-3H3
InChIKeyFXLVOMWGHLVTQG-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 154631027) has the molecular formula C21H27F2N3O3 and a molecular weight of 407.46 g/mol. Its IUPAC name is tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID154631027
Molecular FormulaC21H27F2N3O3
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Nametert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(N3CCCC3)ON=C(c3ccc(F)cc3F)C2C1
InChIInChI=1S/C21H27F2N3O3/c1-20(2,3)28-19(27)25-11-8-21(26-9-4-5-10-26)16(13-25)18(24-29-21)15-7-6-14(22)12-17(15)23/h6-7,12,16H,4-5,8-11,13H2,1-3H3
InChIKeyFXLVOMWGHLVTQG-UHFFFAOYSA-N
XLogP3.75
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 154631027) is tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2(N3CCCC3)ON=C(c3ccc(F)cc3F)C2C1.
What is the InChIKey of tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is FXLVOMWGHLVTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3/c1-20(2,3)28-19(27)25-11-8-21(26-9-4-5-10-26)16(13-25)18(24-29-21)15-7-6-14(22)12-17(15)23/h6-7,12,16H,4-5,8-11,13H2,1-3H3.
What are the key properties of tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,4-difluorophenyl)-7a-pyrrolidin-1-yl-3a,4,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 154631027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).