5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid

C16H22FNO4 — CID 119138916

IUPAC5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1cccc(F)c1C(C)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H22FNO4/c1-10(15-11(17)6-5-7-12(15)22-4)18-13(19)8-16(2,3)9-14(20)21/h5-7,10H,8-9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyVJITZFPUOPFITM-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.90
Rot. Bonds7

About 5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 119138916) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is 5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID119138916
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1cccc(F)c1C(C)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H22FNO4/c1-10(15-11(17)6-5-7-12(15)22-4)18-13(19)8-16(2,3)9-14(20)21/h5-7,10H,8-9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyVJITZFPUOPFITM-UHFFFAOYSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119335125
(2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 119803788
5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 61058990
(2R)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119335139
1-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111474132
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119803793
(2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 119335132
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)ethyl]-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 95968288
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylpropan-1-amine
CID 115704747
methyl 2-[[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]amino]acetate
CID 97334412
3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid
CID 81373369
3-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 120501620

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 119138916) is 5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid is COc1cccc(F)c1C(C)NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is VJITZFPUOPFITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-10(15-11(17)6-5-7-12(15)22-4)18-13(19)8-16(2,3)9-14(20)21/h5-7,10H,8-9H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 311.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 119138916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).