2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid

C12H12FNO6 — CID 87997182

IUPAC2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid
SMILESCOc1ccc(F)c(CC(NC=O)(C(=O)O)C(=O)O)c1
InChIInChI=1S/C12H12FNO6/c1-20-8-2-3-9(13)7(4-8)5-12(10(16)17,11(18)19)14-6-15/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNFDDZFPZTBZJFL-UHFFFAOYSA-N
MW285.23 g/mol
LogP0.03
Rot. Bonds7

About 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid

2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid (PubChem CID 87997182) has the molecular formula C12H12FNO6 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid.

Molecular Properties

Compound Name2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid
PubChem CID87997182
Molecular FormulaC12H12FNO6
Molecular Weight285.23 g/mol
Exact Mass285.06
IUPAC Name2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid
SMILESCOc1ccc(F)c(CC(NC=O)(C(=O)O)C(=O)O)c1
InChIInChI=1S/C12H12FNO6/c1-20-8-2-3-9(13)7(4-8)5-12(10(16)17,11(18)19)14-6-15/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNFDDZFPZTBZJFL-UHFFFAOYSA-N
XLogP0.03
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate
CID 91250283
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
(2-(18F)fluoro-5-methoxyphenyl)methyl acetate
CID 156599512
1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 22400322
N-[2-(2-fluoro-5-methoxyphenyl)ethyl]acetamide
CID 86035442
2-[(2-fluoro-5-methoxyphenyl)methylsulfamoylamino]acetic acid
CID 166400734
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
4-methoxy-2-(2-oxoethyl)benzoic acid
CID 75466148
3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid
CID 102876891
1-(2-fluoro-5-methoxyphenyl)-2-methylpropan-1-one
CID 83388472
1-fluoro-4-methoxy-2-(methylsulfonylmethyl)benzene
CID 130132950
N-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 167530984

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid?
The IUPAC name of 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid (CID 87997182) is 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid.
What is the SMILES notation for 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid?
The canonical SMILES for 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid is COc1ccc(F)c(CC(NC=O)(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid?
The InChIKey is NFDDZFPZTBZJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO6/c1-20-8-2-3-9(13)7(4-8)5-12(10(16)17,11(18)19)14-6-15/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid?
2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid has a molecular weight of 285.23 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid is sourced from PubChem (CID 87997182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).