(2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid

C15H21FN4O3 — CID 146466296

IUPAC(2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NN)c1ccc(F)cc1
InChIInChI=1S/C15H21FN4O3/c1-9-8-20(15(22)23)10(2)7-19(9)13(14(21)18-17)11-3-5-12(16)6-4-11/h3-6,9-10,13H,7-8,17H2,1-2H3,(H,18,21)(H,22,23)/t9-,10+,13?/m1/s1
InChIKeyHJMIEJOKLUPCIU-GDVCOKDOSA-N
MW324.36 g/mol
LogP0.93
Rot. Bonds3

About (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid

(2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146466296) has the molecular formula C15H21FN4O3 and a molecular weight of 324.36 g/mol. Its IUPAC name is (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146466296
Molecular FormulaC15H21FN4O3
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC Name(2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NN)c1ccc(F)cc1
InChIInChI=1S/C15H21FN4O3/c1-9-8-20(15(22)23)10(2)7-19(9)13(14(21)18-17)11-3-5-12(16)6-4-11/h3-6,9-10,13H,7-8,17H2,1-2H3,(H,18,21)(H,22,23)/t9-,10+,13?/m1/s1
InChIKeyHJMIEJOKLUPCIU-GDVCOKDOSA-N
XLogP0.93
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146466296) is (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(=O)NN)c1ccc(F)cc1.
What is the InChIKey of (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is HJMIEJOKLUPCIU-GDVCOKDOSA-N. The full InChI is InChI=1S/C15H21FN4O3/c1-9-8-20(15(22)23)10(2)7-19(9)13(14(21)18-17)11-3-5-12(16)6-4-11/h3-6,9-10,13H,7-8,17H2,1-2H3,(H,18,21)(H,22,23)/t9-,10+,13?/m1/s1.
What are the key properties of (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[1-(4-fluorophenyl)-2-hydrazinyl-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146466296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).