2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid

C15H18FN3O2 — CID 62312459

IUPAC2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H18FN3O2/c1-11(15(20)21)19-6-4-18(5-7-19)10-13-3-2-12(9-17)8-14(13)16/h2-3,8,11H,4-7,10H2,1H3,(H,20,21)
InChIKeyKFYPAYJQVNMZSK-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.29
Rot. Bonds4

About 2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid

2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 62312459) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID62312459
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H18FN3O2/c1-11(15(20)21)19-6-4-18(5-7-19)10-13-3-2-12(9-17)8-14(13)16/h2-3,8,11H,4-7,10H2,1H3,(H,20,21)
InChIKeyKFYPAYJQVNMZSK-UHFFFAOYSA-N
XLogP1.29
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid (CID 62312459) is 2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(Cc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is KFYPAYJQVNMZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-11(15(20)21)19-6-4-18(5-7-19)10-13-3-2-12(9-17)8-14(13)16/h2-3,8,11H,4-7,10H2,1H3,(H,20,21).
What are the key properties of 2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62312459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).