diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate

C16H20FNO6 — CID 91250283

IUPACdiethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(Cc1cc(OC)ccc1F)(NC=O)C(=O)OCC
InChIInChI=1S/C16H20FNO6/c1-4-23-14(20)16(18-10-19,15(21)24-5-2)9-11-8-12(22-3)6-7-13(11)17/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyLOIOABYHOKPRRS-UHFFFAOYSA-N
MW341.34 g/mol
LogP0.99
Rot. Bonds9

About diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate

diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate (PubChem CID 91250283) has the molecular formula C16H20FNO6 and a molecular weight of 341.34 g/mol. Its IUPAC name is diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate
PubChem CID91250283
Molecular FormulaC16H20FNO6
Molecular Weight341.34 g/mol
Exact Mass341.13
IUPAC Namediethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(Cc1cc(OC)ccc1F)(NC=O)C(=O)OCC
InChIInChI=1S/C16H20FNO6/c1-4-23-14(20)16(18-10-19,15(21)24-5-2)9-11-8-12(22-3)6-7-13(11)17/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyLOIOABYHOKPRRS-UHFFFAOYSA-N
XLogP0.99
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid
CID 87997182
diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
CID 10430042
diethyl 2-formamido-2-(quinolin-8-ylmethyl)propanedioate
CID 54322974
diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate
CID 11002496
ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate
CID 106488731
(2-(18F)fluoro-5-methoxyphenyl)methyl acetate
CID 156599512
diethyl 2-[(5-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268621
diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268612
diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 171246292
diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268620
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate?
The IUPAC name of diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate (CID 91250283) is diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate.
What is the SMILES notation for diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate?
The canonical SMILES for diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate is CCOC(=O)C(Cc1cc(OC)ccc1F)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate?
The InChIKey is LOIOABYHOKPRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO6/c1-4-23-14(20)16(18-10-19,15(21)24-5-2)9-11-8-12(22-3)6-7-13(11)17/h6-8,10H,4-5,9H2,1-3H3,(H,18,19).
What are the key properties of diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate?
diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate has a molecular weight of 341.34 g/mol, XLogP of 0.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate is sourced from PubChem (CID 91250283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).