3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid

C13H15FN2O2 — CID 118047075

IUPAC3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CC(=O)O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O2/c1-8(2)16-12(6-13(17)18)9-3-4-11(14)10(5-9)7-15/h3-5,8,12,16H,6H2,1-2H3,(H,17,18)
InChIKeyPEEHLYNXTGJBBV-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.21
Rot. Bonds5

About 3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid

3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid (PubChem CID 118047075) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid
PubChem CID118047075
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CC(=O)O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2O2/c1-8(2)16-12(6-13(17)18)9-3-4-11(14)10(5-9)7-15/h3-5,8,12,16H,6H2,1-2H3,(H,17,18)
InChIKeyPEEHLYNXTGJBBV-UHFFFAOYSA-N
XLogP2.21
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid
CID 107936552
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 107881372
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
methyl (2R)-2-amino-2-(3-cyano-4-fluorophenyl)acetate
CID 131484786
2-(3-cyano-4-fluorophenyl)-2-(ethylamino)acetamide
CID 107936380
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
CID 78961833
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069
5-(3-cyanobutanoyl)-2-fluorobenzonitrile
CID 107936487
4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82322868
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid (CID 118047075) is 3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid is CC(C)NC(CC(=O)O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid?
The InChIKey is PEEHLYNXTGJBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-8(2)16-12(6-13(17)18)9-3-4-11(14)10(5-9)7-15/h3-5,8,12,16H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid?
3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid has a molecular weight of 250.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 118047075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).