methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C13H16FNO5 — CID 20652421

IUPACmethyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCNC(=O)OC1OC=C(C(=O)OC)C2CC=C(CF)C12
InChIInChI=1S/C13H16FNO5/c1-15-13(17)20-12-10-7(5-14)3-4-8(10)9(6-19-12)11(16)18-2/h3,6,8,10,12H,4-5H2,1-2H3,(H,15,17)
InChIKeyLRQYFZNALNNKRV-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.29
Rot. Bonds3

About methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652421) has the molecular formula C13H16FNO5 and a molecular weight of 285.27 g/mol. Its IUPAC name is methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652421
Molecular FormulaC13H16FNO5
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Namemethyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCNC(=O)OC1OC=C(C(=O)OC)C2CC=C(CF)C12
InChIInChI=1S/C13H16FNO5/c1-15-13(17)20-12-10-7(5-14)3-4-8(10)9(6-19-12)11(16)18-2/h3,6,8,10,12H,4-5H2,1-2H3,(H,15,17)
InChIKeyLRQYFZNALNNKRV-UHFFFAOYSA-N
XLogP1.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
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 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 20652421) is methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CNC(=O)OC1OC=C(C(=O)OC)C2CC=C(CF)C12.
What is the InChIKey of methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is LRQYFZNALNNKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5/c1-15-13(17)20-12-10-7(5-14)3-4-8(10)9(6-19-12)11(16)18-2/h3,6,8,10,12H,4-5H2,1-2H3,(H,15,17).
What are the key properties of methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 285.27 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).