methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate

C15H19FN2O2 — CID 107114513

IUPACmethyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cccc(C#N)c1F
InChIInChI=1S/C15H19FN2O2/c1-10(2)7-13(15(19)20-3)18-9-12-6-4-5-11(8-17)14(12)16/h4-6,10,13,18H,7,9H2,1-3H3
InChIKeyYJSYDNKJGHXOET-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.37
Rot. Bonds6

About methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate

methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate (PubChem CID 107114513) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
PubChem CID107114513
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Namemethyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cccc(C#N)c1F
InChIInChI=1S/C15H19FN2O2/c1-10(2)7-13(15(19)20-3)18-9-12-6-4-5-11(8-17)14(12)16/h4-6,10,13,18H,7,9H2,1-3H3
InChIKeyYJSYDNKJGHXOET-UHFFFAOYSA-N
XLogP2.37
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
CID 112606468
methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate
CID 107119223
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate
CID 107037890
2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile
CID 107114750
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 107114790
methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate
CID 43688899
2-fluoro-3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 103912410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate (CID 107114513) is methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1cccc(C#N)c1F.
What is the InChIKey of methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate?
The InChIKey is YJSYDNKJGHXOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-10(2)7-13(15(19)20-3)18-9-12-6-4-5-11(8-17)14(12)16/h4-6,10,13,18H,7,9H2,1-3H3.
What are the key properties of methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate?
methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate has a molecular weight of 278.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 107114513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).