3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate

C21H31F2NO5 — CID 146557850

IUPAC3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)C(=O)OC1C2CC3C(C(=O)N(C(C)(C)C)C31)C2C(=O)OC(C)C(C)(F)F
InChIInChI=1S/C21H31F2NO5/c1-9(2)18(26)29-16-12-8-11-13(17(25)24(15(11)16)20(4,5)6)14(12)19(27)28-10(3)21(7,22)23/h9-16H,8H2,1-7H3
InChIKeyXRWAYBOIGWTXGO-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.03
Rot. Bonds5

About 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate

3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 146557850) has the molecular formula C21H31F2NO5 and a molecular weight of 415.48 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID146557850
Molecular FormulaC21H31F2NO5
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Name3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)C(=O)OC1C2CC3C(C(=O)N(C(C)(C)C)C31)C2C(=O)OC(C)C(C)(F)F
InChIInChI=1S/C21H31F2NO5/c1-9(2)18(26)29-16-12-8-11-13(17(25)24(15(11)16)20(4,5)6)14(12)19(27)28-10(3)21(7,22)23/h9-16H,8H2,1-7H3
InChIKeyXRWAYBOIGWTXGO-UHFFFAOYSA-N
XLogP3.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 146557850) is 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)C(=O)OC1C2CC3C(C(=O)N(C(C)(C)C)C31)C2C(=O)OC(C)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is XRWAYBOIGWTXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2NO5/c1-9(2)18(26)29-16-12-8-11-13(17(25)24(15(11)16)20(4,5)6)14(12)19(27)28-10(3)21(7,22)23/h9-16H,8H2,1-7H3.
What are the key properties of 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 415.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 146557850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).