5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid

C14H18FNO3 — CID 21084859

IUPAC5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid
SMILESCC(CC(C)C(=O)NCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-9(6-10(2)14(18)19)13(17)16-8-11-4-3-5-12(15)7-11/h3-5,7,9-10H,6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJJFRHMYCDAVELJ-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.19
Rot. Bonds6

About 5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid

5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid (PubChem CID 21084859) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid
PubChem CID21084859
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid
SMILESCC(CC(C)C(=O)NCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-9(6-10(2)14(18)19)13(17)16-8-11-4-3-5-12(15)7-11/h3-5,7,9-10H,6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJJFRHMYCDAVELJ-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid (CID 21084859) is 5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid is CC(CC(C)C(=O)NCc1cccc(F)c1)C(=O)O.
What is the InChIKey of 5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid?
The InChIKey is JJFRHMYCDAVELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9(6-10(2)14(18)19)13(17)16-8-11-4-3-5-12(15)7-11/h3-5,7,9-10H,6,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid?
5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methylamino]-2,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 21084859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).