dimethyl (2R)-2-(4-fluorophenyl)butanedioate

C12H13FO4 — CID 94675067

IUPACdimethyl (2R)-2-(4-fluorophenyl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C12H13FO4/c1-16-11(14)7-10(12(15)17-2)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m1/s1
InChIKeyVSSBKNQWRJSZQE-SNVBAGLBSA-N
MW240.23 g/mol
LogP1.65
Rot. Bonds4

About dimethyl (2R)-2-(4-fluorophenyl)butanedioate

dimethyl (2R)-2-(4-fluorophenyl)butanedioate (PubChem CID 94675067) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is dimethyl (2R)-2-(4-fluorophenyl)butanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-(4-fluorophenyl)butanedioate
PubChem CID94675067
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Namedimethyl (2R)-2-(4-fluorophenyl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C12H13FO4/c1-16-11(14)7-10(12(15)17-2)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m1/s1
InChIKeyVSSBKNQWRJSZQE-SNVBAGLBSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-fluorophenyl)-3-sulfanylpropanoate
CID 117245362
methyl 2-(4-fluorophenyl)-3-methoxypropanoate
CID 117245338
4-(4-fluorophenyl)-5-methoxy-5-oxopentanoic acid
CID 141006930
methyl 2-(4-fluorophenyl)-5-oxopentanoate
CID 87327496
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 117245099
methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate
CID 7016788
methyl (3R)-3-(4-fluorophenyl)-5-hydroxypentanoate
CID 11379134
methyl 3-(cyclopropylamino)-2-(4-fluorophenyl)propanoate
CID 117245047
methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate
CID 168947878

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-(4-fluorophenyl)butanedioate?
The IUPAC name of dimethyl (2R)-2-(4-fluorophenyl)butanedioate (CID 94675067) is dimethyl (2R)-2-(4-fluorophenyl)butanedioate.
What is the SMILES notation for dimethyl (2R)-2-(4-fluorophenyl)butanedioate?
The canonical SMILES for dimethyl (2R)-2-(4-fluorophenyl)butanedioate is COC(=O)C[C@@H](C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of dimethyl (2R)-2-(4-fluorophenyl)butanedioate?
The InChIKey is VSSBKNQWRJSZQE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13FO4/c1-16-11(14)7-10(12(15)17-2)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m1/s1.
What are the key properties of dimethyl (2R)-2-(4-fluorophenyl)butanedioate?
dimethyl (2R)-2-(4-fluorophenyl)butanedioate has a molecular weight of 240.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-(4-fluorophenyl)butanedioate is sourced from PubChem (CID 94675067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).