N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C17H21NO4 — CID 91779099

About N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 91779099) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
• PubChem CID: 91779099
• Molecular Formula: C17H21NO4
• Molecular Weight: 303.36 g/mol
• Exact Mass: 303.15
• IUPAC Name: N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
• SMILES: COC[C@@H]1[C@@H](NC(=O)c2ccc3c(c2)CCO3)[C@@H]2CCO[C@H]12
• InChI: InChI=1S/C17H21NO4/c1-20-9-13-15(12-5-7-22-16(12)13)18-17(19)11-2-3-14-10(8-11)4-6-21-14/h2-3,8,12-13,15-16H,4-7,9H2,1H3,(H,18,19)/t12-,13+,15-,16-/m0/s1
• InChIKey: BFUGJRXZDOSEOG-XRGAULLZSA-N
• XLogP: 1.40
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.36
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?

The IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 91779099) is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

What is the SMILES notation for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?

The canonical SMILES for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is COC[C@@H]1[C@@H](NC(=O)c2ccc3c(c2)CCO3)[C@@H]2CCO[C@H]12.

What is the InChIKey of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?

The InChIKey is BFUGJRXZDOSEOG-XRGAULLZSA-N. The full InChI is InChI=1S/C17H21NO4/c1-20-9-13-15(12-5-7-22-16(12)13)18-17(19)11-2-3-14-10(8-11)4-6-21-14/h2-3,8,12-13,15-16H,4-7,9H2,1H3,(H,18,19)/t12-,13+,15-,16-/m0/s1.

What are the key properties of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?

N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 91779099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).