4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid

C15H19FN2O2 — CID 64768912

IUPAC4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C15H19FN2O2/c1-11(2)18(7-3-4-15(19)20)10-13-8-14(16)6-5-12(13)9-17/h5-6,8,11H,3-4,7,10H2,1-2H3,(H,19,20)
InChIKeyBMUWGJYAENMDSD-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.77
Rot. Bonds7

About 4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid

4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 64768912) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
PubChem CID64768912
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C15H19FN2O2/c1-11(2)18(7-3-4-15(19)20)10-13-8-14(16)6-5-12(13)9-17/h5-6,8,11H,3-4,7,10H2,1-2H3,(H,19,20)
InChIKeyBMUWGJYAENMDSD-UHFFFAOYSA-N
XLogP2.77
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile
CID 103760606
3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 104792716
5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid
CID 59419163
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712
3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82017138
4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid
CID 114484567
4-[propan-2-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 60833320
2-[[butan-2-yl(2-methoxyethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760655
4-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833954
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107906923

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid (CID 64768912) is 4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)Cc1cc(F)ccc1C#N.
What is the InChIKey of 4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is BMUWGJYAENMDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-11(2)18(7-3-4-15(19)20)10-13-8-14(16)6-5-12(13)9-17/h5-6,8,11H,3-4,7,10H2,1-2H3,(H,19,20).
What are the key properties of 4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid?
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 64768912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).