N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid

C20H22N2O6 — CID 20782085

IUPACN-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid
SMILESO=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2ccoc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H18N2O2.C4H4O4/c19-16(13-2-1-12-4-6-20-15(12)8-13)17-14-7-11-3-5-18(9-11)10-14;5-3(6)1-2-4(7)8/h1-2,4,6,8,11,14H,3,5,7,9-10H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,14-;/m1./s1
InChIKeyRQFIXHHGVIJSCA-QXZRRXKDSA-N
MW386.40 g/mol
LogP1.97
Rot. Bonds4

About N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid

N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid (PubChem CID 20782085) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid
PubChem CID20782085
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC NameN-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid
SMILESO=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2ccoc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H18N2O2.C4H4O4/c19-16(13-2-1-12-4-6-20-15(12)8-13)17-14-7-11-3-5-18(9-11)10-14;5-3(6)1-2-4(7)8/h1-2,4,6,8,11,14H,3,5,7,9-10H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,14-;/m1./s1
InChIKeyRQFIXHHGVIJSCA-QXZRRXKDSA-N
XLogP1.97
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid?
The IUPAC name of N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid (CID 20782085) is N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid.
What is the SMILES notation for N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid?
The canonical SMILES for N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid is O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2ccoc2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid?
The InChIKey is RQFIXHHGVIJSCA-QXZRRXKDSA-N. The full InChI is InChI=1S/C16H18N2O2.C4H4O4/c19-16(13-2-1-12-4-6-20-15(12)8-13)17-14-7-11-3-5-18(9-11)10-14;5-3(6)1-2-4(7)8/h1-2,4,6,8,11,14H,3,5,7,9-10H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,14-;/m1./s1.
What are the key properties of N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid?
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid has a molecular weight of 386.40 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 20782085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).