dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate

C13H15FO5 — CID 102880094

IUPACdimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OC)cc1F)C(=O)OC
InChIInChI=1S/C13H15FO5/c1-17-9-5-4-8(11(14)7-9)6-10(12(15)18-2)13(16)19-3/h4-5,7,10H,6H2,1-3H3
InChIKeyLTWQMOBTXQPMLS-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.34
Rot. Bonds5

About dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate

dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate (PubChem CID 102880094) has the molecular formula C13H15FO5 and a molecular weight of 270.26 g/mol. Its IUPAC name is dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate
PubChem CID102880094
Molecular FormulaC13H15FO5
Molecular Weight270.26 g/mol
Exact Mass270.09
IUPAC Namedimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OC)cc1F)C(=O)OC
InChIInChI=1S/C13H15FO5/c1-17-9-5-4-8(11(14)7-9)6-10(12(15)18-2)13(16)19-3/h4-5,7,10H,6H2,1-3H3
InChIKeyLTWQMOBTXQPMLS-UHFFFAOYSA-N
XLogP1.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.34
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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Related Compounds

methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
N-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-2-formamidopropanamide
CID 130394504
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119802030
3-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834507
2-[(2-fluoro-4-methoxyphenyl)methylamino]ethylurea
CID 102876604
methyl (2R)-2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 171238032
methyl 2-(2-fluoro-4-methoxyanilino)propanoate
CID 82539504
CID 59418410
CID 59418410
(2-fluoro-4-methoxyphenyl)methyl 4-aminobenzoate
CID 102878330
2-amino-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 55272766
5-(2-fluoro-4-methoxyphenyl)pentan-1-amine
CID 65305702

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate (CID 102880094) is dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate is COC(=O)C(Cc1ccc(OC)cc1F)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate?
The InChIKey is LTWQMOBTXQPMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5/c1-17-9-5-4-8(11(14)7-9)6-10(12(15)18-2)13(16)19-3/h4-5,7,10H,6H2,1-3H3.
What are the key properties of dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate?
dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate has a molecular weight of 270.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 102880094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).