dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate

C17H19FO5 — CID 122376681

IUPACdimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC[C@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H19FO5/c1-22-15(20)17(16(21)23-2)9-3-4-12(17)10-14(19)11-5-7-13(18)8-6-11/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m0/s1
InChIKeyJWRYIAOLFFPAOS-LBPRGKRZSA-N
MW322.33 g/mol
LogP2.53
Rot. Bonds5

About dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate

dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate (PubChem CID 122376681) has the molecular formula C17H19FO5 and a molecular weight of 322.33 g/mol. Its IUPAC name is dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate
PubChem CID122376681
Molecular FormulaC17H19FO5
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Namedimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC[C@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H19FO5/c1-22-15(20)17(16(21)23-2)9-3-4-12(17)10-14(19)11-5-7-13(18)8-6-11/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m0/s1
InChIKeyJWRYIAOLFFPAOS-LBPRGKRZSA-N
XLogP2.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate (CID 122376681) is dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC[C@H]1CC(=O)c1ccc(F)cc1.
What is the InChIKey of dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is JWRYIAOLFFPAOS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19FO5/c1-22-15(20)17(16(21)23-2)9-3-4-12(17)10-14(19)11-5-7-13(18)8-6-11/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate?
dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 322.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 122376681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).