(4-fluorophenyl)methyl 2-amino-4-methylpentanoate

C13H18FNO2 — CID 112510164

IUPAC(4-fluorophenyl)methyl 2-amino-4-methylpentanoate
SMILESCC(C)CC(N)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-9(2)7-12(15)13(16)17-8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3
InChIKeyVDBFMXOQJZAFIB-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.24
Rot. Bonds5

About (4-fluorophenyl)methyl 2-amino-4-methylpentanoate

(4-fluorophenyl)methyl 2-amino-4-methylpentanoate (PubChem CID 112510164) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-amino-4-methylpentanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-amino-4-methylpentanoate
PubChem CID112510164
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name(4-fluorophenyl)methyl 2-amino-4-methylpentanoate
SMILESCC(C)CC(N)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-9(2)7-12(15)13(16)17-8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3
InChIKeyVDBFMXOQJZAFIB-UHFFFAOYSA-N
XLogP2.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)methyl (2R)-2-aminopropanoate
CID 94254370
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(4-fluorophenyl)methyl acetate
CID 14793785
(4-fluorophenyl)methyl (2S)-2-(4-fluoroanilino)propanoate
CID 57047709
2-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylpentanamide;hydrochloride
CID 71756991
(2S)-2-amino-N-[2-(4-fluorophenyl)ethyl]-4-methylpentanamide;hydrochloride
CID 119675788
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylpentanamide
CID 81348779
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
(2-methylphenyl)methyl 2-amino-4-methylpentanoate
CID 112510029
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
[4-(fluoromethyl)phenyl]methyl (2S)-2-aminopropanoate
CID 174846424

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-amino-4-methylpentanoate?
The IUPAC name of (4-fluorophenyl)methyl 2-amino-4-methylpentanoate (CID 112510164) is (4-fluorophenyl)methyl 2-amino-4-methylpentanoate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-amino-4-methylpentanoate?
The canonical SMILES for (4-fluorophenyl)methyl 2-amino-4-methylpentanoate is CC(C)CC(N)C(=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 2-amino-4-methylpentanoate?
The InChIKey is VDBFMXOQJZAFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(2)7-12(15)13(16)17-8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3.
What are the key properties of (4-fluorophenyl)methyl 2-amino-4-methylpentanoate?
(4-fluorophenyl)methyl 2-amino-4-methylpentanoate has a molecular weight of 239.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 112510164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).