2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid

C13H16FNO3 — CID 114872016

IUPAC2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid
SMILESCCC(C(=O)O)(c1cccc(F)c1)N(C)C(C)=O
InChIInChI=1S/C13H16FNO3/c1-4-13(12(17)18,15(3)9(2)16)10-6-5-7-11(14)8-10/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyPLBYSXWXXFGNFZ-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.99
Rot. Bonds4

About 2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid

2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid (PubChem CID 114872016) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid
PubChem CID114872016
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid
SMILESCCC(C(=O)O)(c1cccc(F)c1)N(C)C(C)=O
InChIInChI=1S/C13H16FNO3/c1-4-13(12(17)18,15(3)9(2)16)10-6-5-7-11(14)8-10/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyPLBYSXWXXFGNFZ-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[acetyl(methyl)amino]-2-phenylbutanoic acid
CID 63701928
2-[acetyl(methyl)amino]-2-(4-ethylphenyl)butanoic acid
CID 55233997
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid
CID 104982116
2-[acetyl(ethyl)amino]-2-(3-chlorophenyl)butanoic acid
CID 55232397
2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid
CID 63704056
2-bromo-2-(3-fluorophenyl)propanoic acid
CID 67757500
2-[acetyl(ethyl)amino]-2-phenylbutanoic acid
CID 63701693
2-[acetyl(propyl)amino]-2-(3-chlorophenyl)butanoic acid
CID 63701379
2-(3-fluorophenyl)-2-phenylpropanoic acid
CID 18931684
4,4-difluoro-4-(3-fluorophenyl)butan-2-one
CID 105454124
2,3-difluoro-2-(3-fluorophenyl)propanoic acid
CID 175420494
2-(benzylamino)-2-(3-fluorophenyl)butanoic acid
CID 114871957

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid (CID 114872016) is 2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid is CCC(C(=O)O)(c1cccc(F)c1)N(C)C(C)=O.
What is the InChIKey of 2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid?
The InChIKey is PLBYSXWXXFGNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-4-13(12(17)18,15(3)9(2)16)10-6-5-7-11(14)8-10/h5-8H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid?
2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid is sourced from PubChem (CID 114872016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).