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

C17H18N2O4 — CID 10470877

IUPACmethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)ccc2o1
InChIInChI=1S/C17H18N2O4/c1-22-17(21)15-7-10-6-9(2-5-14(10)23-15)16(20)19-13-8-11-3-4-12(13)18-11/h2,5-7,11-13,18H,3-4,8H2,1H3,(H,19,20)/t11-,12+,13-/m1/s1
InChIKeyRFOVUHSTYGVHJC-FRRDWIJNSA-N
MW314.34 g/mol
LogP1.84
Rot. Bonds3

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

methyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate (PubChem CID 10470877) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate
PubChem CID10470877
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)ccc2o1
InChIInChI=1S/C17H18N2O4/c1-22-17(21)15-7-10-6-9(2-5-14(10)23-15)16(20)19-13-8-11-3-4-12(13)18-11/h2,5-7,11-13,18H,3-4,8H2,1H3,(H,19,20)/t11-,12+,13-/m1/s1
InChIKeyRFOVUHSTYGVHJC-FRRDWIJNSA-N
XLogP1.84
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate (CID 10470877) is methyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)ccc2o1.
What is the InChIKey of methyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is RFOVUHSTYGVHJC-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-22-17(21)15-7-10-6-9(2-5-14(10)23-15)16(20)19-13-8-11-3-4-12(13)18-11/h2,5-7,11-13,18H,3-4,8H2,1H3,(H,19,20)/t11-,12+,13-/m1/s1.
What are the key properties of methyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
methyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 10470877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).