dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate

C16H15F3O4 — CID 154715495

IUPACdimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H15F3O4/c1-22-13(20)15(14(21)23-2)7-6-11(9-15)10-4-3-5-12(8-10)16(17,18)19/h3-8,11H,9H2,1-2H3/t11-/m0/s1
InChIKeyNHHJZJBSYMJDQC-NSHDSACASA-N
MW328.29 g/mol
LogP3.08
Rot. Bonds3

About dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate

dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate (PubChem CID 154715495) has the molecular formula C16H15F3O4 and a molecular weight of 328.29 g/mol. Its IUPAC name is dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
PubChem CID154715495
Molecular FormulaC16H15F3O4
Molecular Weight328.29 g/mol
Exact Mass328.09
IUPAC Namedimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C[C@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H15F3O4/c1-22-13(20)15(14(21)23-2)7-6-11(9-15)10-4-3-5-12(8-10)16(17,18)19/h3-8,11H,9H2,1-2H3/t11-/m0/s1
InChIKeyNHHJZJBSYMJDQC-NSHDSACASA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-fluoro-2-phenylmalonate
CID 4246642
Methyl (3-(trifluoromethyl)phenyl)acetate
CID 2734603
2-(3-(Trifluoromethyl)benzyl)malonic acid
CID 66519907
Malonic acid, phenylpropyl-, diethyl ester
CID 140620
Methyl 2-methyl-2-(3-(trifluoromethyl)phenyl)propanoate
CID 604466
1,3-Dimethyl 2-(phenylmethyl)propanedioate
CID 10900856
Methyl 3,3,3-Trifluoro-2-phenylpropionate
CID 15339959
Dimethyl 2-(4-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 24808645
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
Dimethyl phenylpropanedioate
CID 343880
Dimethyl 2-(4-fluorobenzyl)malonate
CID 2781576

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate (CID 154715495) is dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C[C@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is NHHJZJBSYMJDQC-NSHDSACASA-N. The full InChI is InChI=1S/C16H15F3O4/c1-22-13(20)15(14(21)23-2)7-6-11(9-15)10-4-3-5-12(8-10)16(17,18)19/h3-8,11H,9H2,1-2H3/t11-/m0/s1.
What are the key properties of dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate?
dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 328.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 154715495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).