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

C13H16FNO5 — CID 57311827

IUPACmethyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(CF)[C@H]12
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)/t8-,10+,12+/m1/s1
InChIKeyLRQYFZNALNNKRV-QRTLGDNMSA-N
MW285.27 g/mol
LogP1.29
Rot. Bonds3

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

methyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 57311827) has the molecular formula C13H16FNO5 and a molecular weight of 285.27 g/mol. Its IUPAC name is methyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID57311827
Molecular FormulaC13H16FNO5
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Namemethyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(CF)[C@H]12
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)/t8-,10+,12+/m1/s1
InChIKeyLRQYFZNALNNKRV-QRTLGDNMSA-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'}

Analyze methyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 57311827) is methyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CNC(=O)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(CF)[C@H]12.
What is the InChIKey of methyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is LRQYFZNALNNKRV-QRTLGDNMSA-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)/t8-,10+,12+/m1/s1.
What are the key properties of methyl (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,7aR)-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 (1S,4aS,7aR)-7-(fluoromethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 57311827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).