methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

C16H18FNO5 — CID 53382598

IUPACmethyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1
InChIInChI=1S/C16H18FNO5/c1-22-15(20)8-12-5-6-13(14(9-19)23-12)18-16(21)10-3-2-4-11(17)7-10/h2-7,12-14,19H,8-9H2,1H3,(H,18,21)/t12-,13+,14-/m1/s1
InChIKeyUXLMIYMJGKOVCW-HZSPNIEDSA-N
MW323.32 g/mol
LogP0.80
Rot. Bonds5

About methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382598) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382598
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Namemethyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1
InChIInChI=1S/C16H18FNO5/c1-22-15(20)8-12-5-6-13(14(9-19)23-12)18-16(21)10-3-2-4-11(17)7-10/h2-7,12-14,19H,8-9H2,1H3,(H,18,21)/t12-,13+,14-/m1/s1
InChIKeyUXLMIYMJGKOVCW-HZSPNIEDSA-N
XLogP0.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
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,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382598) is methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is UXLMIYMJGKOVCW-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-22-15(20)8-12-5-6-13(14(9-19)23-12)18-16(21)10-3-2-4-11(17)7-10/h2-7,12-14,19H,8-9H2,1H3,(H,18,21)/t12-,13+,14-/m1/s1.
What are the key properties of methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 323.32 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).