methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

C16H19FN2O5 — CID 53382568

IUPACmethyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1
InChIInChI=1S/C16H19FN2O5/c1-23-15(21)8-12-5-6-13(14(9-20)24-12)19-16(22)18-11-4-2-3-10(17)7-11/h2-7,12-14,20H,8-9H2,1H3,(H2,18,19,22)/t12-,13+,14+/m0/s1
InChIKeyMTKSIYYZQLSMOR-BFHYXJOUSA-N
MW338.34 g/mol
LogP1.19
Rot. Bonds5

About methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382568) has the molecular formula C16H19FN2O5 and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382568
Molecular FormulaC16H19FN2O5
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Namemethyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1
InChIInChI=1S/C16H19FN2O5/c1-23-15(21)8-12-5-6-13(14(9-20)24-12)19-16(22)18-11-4-2-3-10(17)7-11/h2-7,12-14,20H,8-9H2,1H3,(H2,18,19,22)/t12-,13+,14+/m0/s1
InChIKeyMTKSIYYZQLSMOR-BFHYXJOUSA-N
XLogP1.19
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382568) is methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is MTKSIYYZQLSMOR-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H19FN2O5/c1-23-15(21)8-12-5-6-13(14(9-20)24-12)19-16(22)18-11-4-2-3-10(17)7-11/h2-7,12-14,20H,8-9H2,1H3,(H2,18,19,22)/t12-,13+,14+/m0/s1.
What are the key properties of methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 338.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).