3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid

C14H18FNO3 — CID 115164066

IUPAC3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(CCc1ccc(F)cc1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-14(2,13(18)19)12(17)16(3)9-8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyHKCNNFVJPYCASG-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.94
Rot. Bonds5

About 3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid

3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 115164066) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID115164066
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(CCc1ccc(F)cc1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-14(2,13(18)19)12(17)16(3)9-8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyHKCNNFVJPYCASG-UHFFFAOYSA-N
XLogP1.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Oxo-3-(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)propanoic acid
CID 118722890
3-(N-benzylacetamido)propanoic acid
CID 39244626
3-[(3,4-Difluorophenyl)methyl-propanoylamino]propanoic acid
CID 84589176
3-hydroxy-N,2,2-trimethyl-N-[(2,3,5-trifluorophenyl)methyl]propanamide
CID 137640435
Potassium 3-[(2-fluorophenyl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoate
CID 177655005
Potassium 3-[(4-fluorophenyl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoate
CID 177657441
1-(2-(4-Fluorophenyl)acetyl)azetidine-3-carboxylic acid
CID 64254316
1-[Benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 12033415
1-[(4-Fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095074
2-[Benzyl(methyl)carbamoyl]-2,2-dimethylacetic acid
CID 82813259
Malonic acid dibenzylamide
CID 62231246
Methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate
CID 46086843

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid (CID 115164066) is 3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid is CN(CCc1ccc(F)cc1)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is HKCNNFVJPYCASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-14(2,13(18)19)12(17)16(3)9-8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 115164066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).