dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate

C10H13FO5 — CID 44539493

IUPACdimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H]1C=CC[C@H]1O
InChIInChI=1S/C10H13FO5/c1-15-8(13)10(11,9(14)16-2)6-4-3-5-7(6)12/h3-4,6-7,12H,5H2,1-2H3/t6-,7-/m1/s1
InChIKeyQQCYHMHYTRYYBA-RNFRBKRXSA-N
MW232.21 g/mol
LogP-0.02
Rot. Bonds3

About dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate

dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate (PubChem CID 44539493) has the molecular formula C10H13FO5 and a molecular weight of 232.21 g/mol. Its IUPAC name is dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate
PubChem CID44539493
Molecular FormulaC10H13FO5
Molecular Weight232.21 g/mol
Exact Mass232.07
IUPAC Namedimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H]1C=CC[C@H]1O
InChIInChI=1S/C10H13FO5/c1-15-8(13)10(11,9(14)16-2)6-4-3-5-7(6)12/h3-4,6-7,12H,5H2,1-2H3/t6-,7-/m1/s1
InChIKeyQQCYHMHYTRYYBA-RNFRBKRXSA-N
XLogP-0.02
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 ≤ 5-0.02
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 dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate (CID 44539493) is dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate is COC(=O)C(F)(C(=O)OC)[C@@H]1C=CC[C@H]1O.
What is the InChIKey of dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate?
The InChIKey is QQCYHMHYTRYYBA-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H13FO5/c1-15-8(13)10(11,9(14)16-2)6-4-3-5-7(6)12/h3-4,6-7,12H,5H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate?
dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate has a molecular weight of 232.21 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 44539493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).