methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

C22H23FN2O6 — CID 54648197

About methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (PubChem CID 54648197) has the molecular formula C22H23FN2O6 and a molecular weight of 430.43 g/mol. Its IUPAC name is methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
• PubChem CID: 54648197
• Molecular Formula: C22H23FN2O6
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.15
• IUPAC Name: methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1
• InChI: InChI=1S/C22H23FN2O6/c1-29-20(27)10-15-9-17-16-8-14(6-7-18(16)31-21(17)19(11-26)30-15)25-22(28)24-13-4-2-12(23)3-5-13/h2-8,15,17,19,21,26H,9-11H2,1H3,(H2,24,25,28)/t15-,17+,19-,21-/m0/s1
• InChIKey: IOCKXHBSWWFCEO-MRCYXTNMSA-N
• XLogP: 3.03
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (CID 54648197) is methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1.

What is the InChIKey of methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

The InChIKey is IOCKXHBSWWFCEO-MRCYXTNMSA-N. The full InChI is InChI=1S/C22H23FN2O6/c1-29-20(27)10-15-9-17-16-8-14(6-7-18(16)31-21(17)19(11-26)30-15)25-22(28)24-13-4-2-12(23)3-5-13/h2-8,15,17,19,21,26H,9-11H2,1H3,(H2,24,25,28)/t15-,17+,19-,21-/m0/s1.

What are the key properties of methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate has a molecular weight of 430.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is sourced from PubChem (CID 54648197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).