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

C17H21F2NO5 — CID 146557853

IUPAC3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(OC(=O)C1C2CC3C(NC(=O)C31)C2OC(=O)C1CC1)C(C)(F)F
InChIInChI=1S/C17H21F2NO5/c1-6(17(2,18)19)24-16(23)11-9-5-8-10(11)14(21)20-12(8)13(9)25-15(22)7-3-4-7/h6-13H,3-5H2,1-2H3,(H,20,21)
InChIKeyPJWGZOHQYPUILL-UHFFFAOYSA-N
MW357.35 g/mol
LogP1.28
Rot. Bonds5

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

3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 146557853) has the molecular formula C17H21F2NO5 and a molecular weight of 357.35 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID146557853
Molecular FormulaC17H21F2NO5
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Name3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(OC(=O)C1C2CC3C(NC(=O)C31)C2OC(=O)C1CC1)C(C)(F)F
InChIInChI=1S/C17H21F2NO5/c1-6(17(2,18)19)24-16(23)11-9-5-8-10(11)14(21)20-12(8)13(9)25-15(22)7-3-4-7/h6-13H,3-5H2,1-2H3,(H,20,21)
InChIKeyPJWGZOHQYPUILL-UHFFFAOYSA-N
XLogP1.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 146557853) is 3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(OC(=O)C1C2CC3C(NC(=O)C31)C2OC(=O)C1CC1)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is PJWGZOHQYPUILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO5/c1-6(17(2,18)19)24-16(23)11-9-5-8-10(11)14(21)20-12(8)13(9)25-15(22)7-3-4-7/h6-13H,3-5H2,1-2H3,(H,20,21).
What are the key properties of 3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 357.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 2-(cyclopropanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 146557853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).