3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid

C12H14FNO4 — CID 62231403

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCOc1ccc(CN(C)C(=O)CC(=O)O)cc1F
InChIInChI=1S/C12H14FNO4/c1-14(11(15)6-12(16)17)7-8-3-4-10(18-2)9(13)5-8/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyKSQOVVUPINKTPN-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.27
Rot. Bonds5

About 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid

3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid (PubChem CID 62231403) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
PubChem CID62231403
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCOc1ccc(CN(C)C(=O)CC(=O)O)cc1F
InChIInChI=1S/C12H14FNO4/c1-14(11(15)6-12(16)17)7-8-3-4-10(18-2)9(13)5-8/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyKSQOVVUPINKTPN-UHFFFAOYSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021
3-(ethylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 62835854
2-(4-acetamidophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 17485829
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063
ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate
CID 115142014
4-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 81075378
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
CID 17489631

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid (CID 62231403) is 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid is COc1ccc(CN(C)C(=O)CC(=O)O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid?
The InChIKey is KSQOVVUPINKTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-14(11(15)6-12(16)17)7-8-3-4-10(18-2)9(13)5-8/h3-5H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid?
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62231403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).