1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate

C10H13FO5 — CID 123386870

IUPAC1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OF)[C@H]1C=CC[C@H]1O
InChIInChI=1S/C10H13FO5/c1-10(8(13)15-2,9(14)16-11)6-4-3-5-7(6)12/h3-4,6-7,12H,5H2,1-2H3/t6-,7+,10?/m0/s1
InChIKeyBVNIFTNGYZAUFA-HSNVITMPSA-N
MW232.21 g/mol
LogP0.53
Rot. Bonds3

About 1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate

1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate (PubChem CID 123386870) has the molecular formula C10H13FO5 and a molecular weight of 232.21 g/mol. Its IUPAC name is 1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate
PubChem CID123386870
Molecular FormulaC10H13FO5
Molecular Weight232.21 g/mol
Exact Mass232.07
IUPAC Name1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OF)[C@H]1C=CC[C@H]1O
InChIInChI=1S/C10H13FO5/c1-10(8(13)15-2,9(14)16-11)6-4-3-5-7(6)12/h3-4,6-7,12H,5H2,1-2H3/t6-,7+,10?/m0/s1
InChIKeyBVNIFTNGYZAUFA-HSNVITMPSA-N
XLogP0.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate?
The IUPAC name of 1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate (CID 123386870) is 1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate.
What is the SMILES notation for 1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate?
The canonical SMILES for 1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate is COC(=O)C(C)(C(=O)OF)[C@H]1C=CC[C@H]1O.
What is the InChIKey of 1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate?
The InChIKey is BVNIFTNGYZAUFA-HSNVITMPSA-N. The full InChI is InChI=1S/C10H13FO5/c1-10(8(13)15-2,9(14)16-11)6-4-3-5-7(6)12/h3-4,6-7,12H,5H2,1-2H3/t6-,7+,10?/m0/s1.
What are the key properties of 1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate?
1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate has a molecular weight of 232.21 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate is sourced from PubChem (CID 123386870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).