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

C22H33F2NO5 — CID 146557852

IUPAC3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(OC(=O)C1C2CC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)C(C)(C)C)C(C)(F)F
InChIInChI=1S/C22H33F2NO5/c1-10(22(8,23)24)29-18(27)14-12-9-11-13(14)17(26)25(21(5,6)7)15(11)16(12)30-19(28)20(2,3)4/h10-16H,9H2,1-8H3
InChIKeyDAPRQQOLFVPJTL-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.42
Rot. Bonds4

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

3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 146557852) has the molecular formula C22H33F2NO5 and a molecular weight of 429.50 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID146557852
Molecular FormulaC22H33F2NO5
Molecular Weight429.50 g/mol
Exact Mass429.23
IUPAC Name3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(OC(=O)C1C2CC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)C(C)(C)C)C(C)(F)F
InChIInChI=1S/C22H33F2NO5/c1-10(22(8,23)24)29-18(27)14-12-9-11-13(14)17(26)25(21(5,6)7)15(11)16(12)30-19(28)20(2,3)4/h10-16H,9H2,1-8H3
InChIKeyDAPRQQOLFVPJTL-UHFFFAOYSA-N
XLogP3.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 146557852) is 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(OC(=O)C1C2CC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)C(C)(C)C)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is DAPRQQOLFVPJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2NO5/c1-10(22(8,23)24)29-18(27)14-12-9-11-13(14)17(26)25(21(5,6)7)15(11)16(12)30-19(28)20(2,3)4/h10-16H,9H2,1-8H3.
What are the key properties of 3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
3,3-difluorobutan-2-yl 4-tert-butyl-2-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 3.42, 4 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-(2,2-dimethylpropanoyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 146557852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).