[1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate

C14H20FNO2 — CID 54338423

IUPAC[1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate
SMILESCCC(N)C(=O)OC(C)(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-4-12(16)13(17)18-14(2,3)9-10-5-7-11(15)8-6-10/h5-8,12H,4,9,16H2,1-3H3
InChIKeyTXEOHHOOSQIDSA-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.43
Rot. Bonds5

About [1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate

[1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate (PubChem CID 54338423) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate
PubChem CID54338423
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name[1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate
SMILESCCC(N)C(=O)OC(C)(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-4-12(16)13(17)18-14(2,3)9-10-5-7-11(15)8-6-10/h5-8,12H,4,9,16H2,1-3H3
InChIKeyTXEOHHOOSQIDSA-UHFFFAOYSA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Alaproclate
CID 2081
Alaproclate, (S)-
CID 6603696
tert-butyl (2S)-2-amino-3-phenylpropanoate
CID 6931633
L-Phenylalanine, 1,1-dimethylethyl ester, hydrochloride (1:1)
CID 11459563
tert-butyl 3-phenyl-L-alaninate hydrochloride
CID 3084217
2-(4-Chlorophenyl)-1,1-dimethylethyl 2-amino-3-methylbutanoate
CID 9994002
2-Methyl-1-phenylpropan-2-yl alaninate--hydrogen chloride (1/1)
CID 42371
2-Methyl-1-(4-methylphenyl)propan-2-yl alaninate--hydrogen bromide (1/1)
CID 47843
Phenylalanine, 1,1-dimethylethyl ester
CID 262751
(S)-tert-Butyl 2-amino-2-phenylacetate
CID 7016394
tert-butyl (2R)-2-amino-3-phenylpropanoate hydrochloride
CID 15942423
Methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7018988

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate?
The IUPAC name of [1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate (CID 54338423) is [1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate.
What is the SMILES notation for [1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate?
The canonical SMILES for [1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate is CCC(N)C(=O)OC(C)(C)Cc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate?
The InChIKey is TXEOHHOOSQIDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-12(16)13(17)18-14(2,3)9-10-5-7-11(15)8-6-10/h5-8,12H,4,9,16H2,1-3H3.
What are the key properties of [1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate?
[1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate has a molecular weight of 253.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2-methylpropan-2-yl] 2-aminobutanoate is sourced from PubChem (CID 54338423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).