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

C15H20FN3O3 — CID 146467011

IUPAC(2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(N)=O)c1ccc(F)cc1
InChIInChI=1S/C15H20FN3O3/c1-9-8-19(15(21)22)10(2)7-18(9)13(14(17)20)11-3-5-12(16)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H2,17,20)(H,21,22)/t9-,10+,13?/m1/s1
InChIKeyCQBFPEQLSJLTNG-GDVCOKDOSA-N
MW309.34 g/mol
LogP1.42
Rot. Bonds3

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

(2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146467011) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146467011
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name(2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(N)=O)c1ccc(F)cc1
InChIInChI=1S/C15H20FN3O3/c1-9-8-19(15(21)22)10(2)7-18(9)13(14(17)20)11-3-5-12(16)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H2,17,20)(H,21,22)/t9-,10+,13?/m1/s1
InChIKeyCQBFPEQLSJLTNG-GDVCOKDOSA-N
XLogP1.42
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146467011) is (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(C(N)=O)c1ccc(F)cc1.
What is the InChIKey of (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is CQBFPEQLSJLTNG-GDVCOKDOSA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-9-8-19(15(21)22)10(2)7-18(9)13(14(17)20)11-3-5-12(16)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H2,17,20)(H,21,22)/t9-,10+,13?/m1/s1.
What are the key properties of (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146467011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).