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

C19H22N2O4 — CID 11724938

IUPACpropan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate
SMILESCC(C)OC(=O)c1cc2cc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)ccc2o1
InChIInChI=1S/C19H22N2O4/c1-10(2)24-19(23)17-8-12-7-11(3-6-16(12)25-17)18(22)21-15-9-13-4-5-14(15)20-13/h3,6-8,10,13-15,20H,4-5,9H2,1-2H3,(H,21,22)/t13-,14+,15-/m1/s1
InChIKeyHDBNVDQMRWKEDE-QLFBSQMISA-N
MW342.40 g/mol
LogP2.62
Rot. Bonds4

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

propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate (PubChem CID 11724938) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate
PubChem CID11724938
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namepropan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate
SMILESCC(C)OC(=O)c1cc2cc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)ccc2o1
InChIInChI=1S/C19H22N2O4/c1-10(2)24-19(23)17-8-12-7-11(3-6-16(12)25-17)18(22)21-15-9-13-4-5-14(15)20-13/h3,6-8,10,13-15,20H,4-5,9H2,1-2H3,(H,21,22)/t13-,14+,15-/m1/s1
InChIKeyHDBNVDQMRWKEDE-QLFBSQMISA-N
XLogP2.62
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate (CID 11724938) is propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate is CC(C)OC(=O)c1cc2cc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)ccc2o1.
What is the InChIKey of propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is HDBNVDQMRWKEDE-QLFBSQMISA-N. The full InChI is InChI=1S/C19H22N2O4/c1-10(2)24-19(23)17-8-12-7-11(3-6-16(12)25-17)18(22)21-15-9-13-4-5-14(15)20-13/h3,6-8,10,13-15,20H,4-5,9H2,1-2H3,(H,21,22)/t13-,14+,15-/m1/s1.
What are the key properties of propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate?
propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 11724938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).