3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid

C13H16FNO3 — CID 59455612

IUPAC3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(=O)NC(c1ccccc1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(16)15-11(13(2,3)12(17)18)9-6-4-5-7-10(9)14/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyNMBGIMXRBCRCRD-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.11
Rot. Bonds4

About 3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid

3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid (PubChem CID 59455612) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid
PubChem CID59455612
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(=O)NC(c1ccccc1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(16)15-11(13(2,3)12(17)18)9-6-4-5-7-10(9)14/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyNMBGIMXRBCRCRD-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
CID 116953572
3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid
CID 104644214
methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate
CID 102255570
2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114998260
4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid
CID 81380068
2-[(2-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959735
4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103257457
methyl (3S)-3-[bis(2-fluorophenyl)methylamino]-2,2-dimethyl-3-phenylpropanoate
CID 102255580
N-[1-[2-(1-acetamido-3,3-dimethyl-2-oxobutyl)phenyl]-3,3-dimethyl-2-oxobutyl]acetamide
CID 67787856
N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
CID 2526936
(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
2-ethyl-3-(2-fluorophenyl)-2-hydroxybutanoic acid
CID 79303258

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid (CID 59455612) is 3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid is CC(=O)NC(c1ccccc1F)C(C)(C)C(=O)O.
What is the InChIKey of 3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid?
The InChIKey is NMBGIMXRBCRCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(16)15-11(13(2,3)12(17)18)9-6-4-5-7-10(9)14/h4-7,11H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid?
3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 59455612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).