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

C19H27F2NO5 — CID 146557851

IUPAC3,3-difluorobutan-2-yl 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)OC1C2CC3C(C(=O)N(C(C)(C)C)C31)C2C(=O)OC(C)C(C)(F)F
InChIInChI=1S/C19H27F2NO5/c1-8(19(6,20)21)26-17(25)13-11-7-10-12(13)16(24)22(18(3,4)5)14(10)15(11)27-9(2)23/h8,10-15H,7H2,1-6H3
InChIKeyWTFPKFVWHMVOGJ-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.40
Rot. Bonds4

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

3,3-difluorobutan-2-yl 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 146557851) has the molecular formula C19H27F2NO5 and a molecular weight of 387.42 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID146557851
Molecular FormulaC19H27F2NO5
Molecular Weight387.42 g/mol
Exact Mass387.19
IUPAC Name3,3-difluorobutan-2-yl 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)OC1C2CC3C(C(=O)N(C(C)(C)C)C31)C2C(=O)OC(C)C(C)(F)F
InChIInChI=1S/C19H27F2NO5/c1-8(19(6,20)21)26-17(25)13-11-7-10-12(13)16(24)22(18(3,4)5)14(10)15(11)27-9(2)23/h8,10-15H,7H2,1-6H3
InChIKeyWTFPKFVWHMVOGJ-UHFFFAOYSA-N
XLogP2.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.40
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 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 3,3-difluorobutan-2-yl 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 146557851) is 3,3-difluorobutan-2-yl 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 3,3-difluorobutan-2-yl 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 3,3-difluorobutan-2-yl 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(=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 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is WTFPKFVWHMVOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2NO5/c1-8(19(6,20)21)26-17(25)13-11-7-10-12(13)16(24)22(18(3,4)5)14(10)15(11)27-9(2)23/h8,10-15H,7H2,1-6H3.
What are the key properties of 3,3-difluorobutan-2-yl 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
3,3-difluorobutan-2-yl 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 2.40, 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 2-acetyloxy-4-tert-butyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 146557851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).