ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C20H24F3NO3 — CID 164690452

IUPACethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)CCC(F)(F)F
InChIInChI=1S/C20H24F3NO3/c1-2-27-18(26)19(12-14-6-4-3-5-7-14)13-15-8-9-16(19)24(15)17(25)10-11-20(21,22)23/h3-7,15-16H,2,8-13H2,1H3/t15-,16+,19+/m1/s1
InChIKeyPOKKDAAFNJWIDH-GJYPPUQNSA-N
MW383.41 g/mol
LogP3.88
Rot. Bonds6

About ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164690452) has the molecular formula C20H24F3NO3 and a molecular weight of 383.41 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164690452
Molecular FormulaC20H24F3NO3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Nameethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)CCC(F)(F)F
InChIInChI=1S/C20H24F3NO3/c1-2-27-18(26)19(12-14-6-4-3-5-7-14)13-15-8-9-16(19)24(15)17(25)10-11-20(21,22)23/h3-7,15-16H,2,8-13H2,1H3/t15-,16+,19+/m1/s1
InChIKeyPOKKDAAFNJWIDH-GJYPPUQNSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164690452) is ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)CCC(F)(F)F.
What is the InChIKey of ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is POKKDAAFNJWIDH-GJYPPUQNSA-N. The full InChI is InChI=1S/C20H24F3NO3/c1-2-27-18(26)19(12-14-6-4-3-5-7-14)13-15-8-9-16(19)24(15)17(25)10-11-20(21,22)23/h3-7,15-16H,2,8-13H2,1H3/t15-,16+,19+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-benzyl-7-(4,4,4-trifluorobutanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164690452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).