2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide

About 2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 54643619) has the molecular formula C23H24FN3O6 and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name	2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID	54643619
Molecular Formula	C23H24FN3O6
Molecular Weight	457.46 g/mol
Exact Mass	457.16
IUPAC Name	2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILES	O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1
InChI	InChI=1S/C23H24FN3O6/c24-15-3-1-14(2-4-15)11-25-22(29)10-17-6-7-18(21(12-28)33-17)27-23(30)26-16-5-8-19-20(9-16)32-13-31-19/h1-9,17-18,21,28H,10-13H2,(H,25,29)(H2,26,27,30)/t17-,18+,21-/m1/s1
InChIKey	MJSGIGXGAHBDKB-LVCYWYKZSA-N
XLogP	2.07
TPSA	118.15 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 54643619) is 2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(F)cc1.

What is the InChIKey of 2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The InChIKey is MJSGIGXGAHBDKB-LVCYWYKZSA-N. The full InChI is InChI=1S/C23H24FN3O6/c24-15-3-1-14(2-4-15)11-25-22(29)10-17-6-7-18(21(12-28)33-17)27-23(30)26-16-5-8-19-20(9-16)32-13-31-19/h1-9,17-18,21,28H,10-13H2,(H,25,29)(H2,26,27,30)/t17-,18+,21-/m1/s1.

What are the key properties of 2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide?

2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 457.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 54643619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).