benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate

C24H24F3NO5 — CID 11798299

IUPACbenzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOC(C(=O)O[C@H]1C[C@H]2CC[C@@H]1N2C(=O)OCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H24F3NO5/c1-31-23(24(25,26)27,17-10-6-3-7-11-17)21(29)33-20-14-18-12-13-19(20)28(18)22(30)32-15-16-8-4-2-5-9-16/h2-11,18-20H,12-15H2,1H3/t18-,19+,20+,23?/m1/s1
InChIKeyXHPZUSZPVWXMDI-DHDCEYHBSA-N
MW463.45 g/mol
LogP4.58
Rot. Bonds6

About benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate

benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 11798299) has the molecular formula C24H24F3NO5 and a molecular weight of 463.45 g/mol. Its IUPAC name is benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID11798299
Molecular FormulaC24H24F3NO5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Namebenzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOC(C(=O)O[C@H]1C[C@H]2CC[C@@H]1N2C(=O)OCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H24F3NO5/c1-31-23(24(25,26)27,17-10-6-3-7-11-17)21(29)33-20-14-18-12-13-19(20)28(18)22(30)32-15-16-8-4-2-5-9-16/h2-11,18-20H,12-15H2,1H3/t18-,19+,20+,23?/m1/s1
InChIKeyXHPZUSZPVWXMDI-DHDCEYHBSA-N
XLogP4.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 11798299) is benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is COC(C(=O)O[C@H]1C[C@H]2CC[C@@H]1N2C(=O)OCc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is XHPZUSZPVWXMDI-DHDCEYHBSA-N. The full InChI is InChI=1S/C24H24F3NO5/c1-31-23(24(25,26)27,17-10-6-3-7-11-17)21(29)33-20-14-18-12-13-19(20)28(18)22(30)32-15-16-8-4-2-5-9-16/h2-11,18-20H,12-15H2,1H3/t18-,19+,20+,23?/m1/s1.
What are the key properties of benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?
benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 463.45 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S,4R)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 11798299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).