2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate

C18H17F3N2O4 — CID 10022763

IUPAC2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2oc(C(=O)OCC(F)(F)F)cc2c1
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)8-26-17(25)15-6-10-5-9(1-4-14(10)27-15)16(24)23-13-7-11-2-3-12(13)22-11/h1,4-6,11-13,22H,2-3,7-8H2,(H,23,24)/t11-,12+,13-/m1/s1
InChIKeyGIXLDUCXMCTCPM-FRRDWIJNSA-N
MW382.34 g/mol
LogP2.77
Rot. Bonds4

About 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate

2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate (PubChem CID 10022763) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate
PubChem CID10022763
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2oc(C(=O)OCC(F)(F)F)cc2c1
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)8-26-17(25)15-6-10-5-9(1-4-14(10)27-15)16(24)23-13-7-11-2-3-12(13)22-11/h1,4-6,11-13,22H,2-3,7-8H2,(H,23,24)/t11-,12+,13-/m1/s1
InChIKeyGIXLDUCXMCTCPM-FRRDWIJNSA-N
XLogP2.77
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate (CID 10022763) is 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2oc(C(=O)OCC(F)(F)F)cc2c1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is GIXLDUCXMCTCPM-FRRDWIJNSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c19-18(20,21)8-26-17(25)15-6-10-5-9(1-4-14(10)27-15)16(24)23-13-7-11-2-3-12(13)22-11/h1,4-6,11-13,22H,2-3,7-8H2,(H,23,24)/t11-,12+,13-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 382.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 10022763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).