(2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid

C13H15ClN2O3 — CID 59441072

IUPAC(2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(c2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C13H15ClN2O3/c1-9(17)16-7-6-15(8-12(16)13(18)19)11-4-2-10(14)3-5-11/h2-5,12H,6-8H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyYGMMUUBGWQFYSL-LBPRGKRZSA-N
MW282.73 g/mol
LogP1.46
Rot. Bonds2

About (2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid

(2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid (PubChem CID 59441072) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid
PubChem CID59441072
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(c2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C13H15ClN2O3/c1-9(17)16-7-6-15(8-12(16)13(18)19)11-4-2-10(14)3-5-11/h2-5,12H,6-8H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyYGMMUUBGWQFYSL-LBPRGKRZSA-N
XLogP1.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid (CID 59441072) is (2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid is CC(=O)N1CCN(c2ccc(Cl)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid?
The InChIKey is YGMMUUBGWQFYSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-9(17)16-7-6-15(8-12(16)13(18)19)11-4-2-10(14)3-5-11/h2-5,12H,6-8H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid?
(2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid has a molecular weight of 282.73 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 59441072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).