5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid

C15H20FNO4 — CID 62964021

IUPAC5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
SMILESCOc1ccc(CN(C)C(=O)CC(C)CC(=O)O)cc1F
InChIInChI=1S/C15H20FNO4/c1-10(7-15(19)20)6-14(18)17(2)9-11-4-5-13(21-3)12(16)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyYGSHDUHRNSFCNI-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.29
Rot. Bonds7

About 5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid

5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 62964021) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
PubChem CID62964021
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
SMILESCOc1ccc(CN(C)C(=O)CC(C)CC(=O)O)cc1F
InChIInChI=1S/C15H20FNO4/c1-10(7-15(19)20)6-14(18)17(2)9-11-4-5-13(21-3)12(16)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyYGSHDUHRNSFCNI-UHFFFAOYSA-N
XLogP2.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 81075378
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
3-acetamido-3-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51196023
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
CID 17489631
2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795725
ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate
CID 115142014
3-(ethylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 62835854

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid (CID 62964021) is 5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid is COc1ccc(CN(C)C(=O)CC(C)CC(=O)O)cc1F.
What is the InChIKey of 5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is YGSHDUHRNSFCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-10(7-15(19)20)6-14(18)17(2)9-11-4-5-13(21-3)12(16)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid?
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62964021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).