2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C15H16F3NO6 — CID 170264724

IUPAC2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(CN1CC1)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F
InChIInChI=1S/C15H16F3NO6/c16-15(17,18)5-23-13(21)9-6-3-7-10(9)14(22)25-12(7)11(6)24-8(20)4-19-1-2-19/h6-7,9-12H,1-5H2
InChIKeyKYBJAWSVGKVCAQ-UHFFFAOYSA-N
MW363.29 g/mol
LogP0.13
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 170264724) has the molecular formula C15H16F3NO6 and a molecular weight of 363.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID170264724
Molecular FormulaC15H16F3NO6
Molecular Weight363.29 g/mol
Exact Mass363.09
IUPAC Name2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(CN1CC1)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F
InChIInChI=1S/C15H16F3NO6/c16-15(17,18)5-23-13(21)9-6-3-7-10(9)14(22)25-12(7)11(6)24-8(20)4-19-1-2-19/h6-7,9-12H,1-5H2
InChIKeyKYBJAWSVGKVCAQ-UHFFFAOYSA-N
XLogP0.13
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 170264724) is 2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(CN1CC1)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is KYBJAWSVGKVCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO6/c16-15(17,18)5-23-13(21)9-6-3-7-10(9)14(22)25-12(7)11(6)24-8(20)4-19-1-2-19/h6-7,9-12H,1-5H2.
What are the key properties of 2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 363.29 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[2-(aziridin-1-yl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 170264724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).