4-benzylpiperazine-1,3-dicarboxylic acid

C13H16N2O4 — CID 142773332

IUPAC4-benzylpiperazine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CCN1Cc1ccccc1
InChIInChI=1S/C13H16N2O4/c16-12(17)11-9-15(13(18)19)7-6-14(11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)(H,18,19)
InChIKeyPCGGNMVODYCIPP-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.94
Rot. Bonds3

About 4-benzylpiperazine-1,3-dicarboxylic acid

4-benzylpiperazine-1,3-dicarboxylic acid (PubChem CID 142773332) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-benzylpiperazine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-benzylpiperazine-1,3-dicarboxylic acid
PubChem CID142773332
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-benzylpiperazine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CCN1Cc1ccccc1
InChIInChI=1S/C13H16N2O4/c16-12(17)11-9-15(13(18)19)7-6-14(11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)(H,18,19)
InChIKeyPCGGNMVODYCIPP-UHFFFAOYSA-N
XLogP0.94
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
(2R)-1-[(4-fluorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440397
1-benzyl-4-piperidin-1-ylsulfonylpiperazine-2-carboxylic acid
CID 57416035
(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440407
4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid
CID 170157322
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
1,4-dibenzylpiperazine-2-carboxamide
CID 11392722
8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 69225043
1-benzyl-3-oxo-2,3a,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxylic acid
CID 175210645
4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 66697151
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646

Frequently Asked Questions

What is the IUPAC name of 4-benzylpiperazine-1,3-dicarboxylic acid?
The IUPAC name of 4-benzylpiperazine-1,3-dicarboxylic acid (CID 142773332) is 4-benzylpiperazine-1,3-dicarboxylic acid.
What is the SMILES notation for 4-benzylpiperazine-1,3-dicarboxylic acid?
The canonical SMILES for 4-benzylpiperazine-1,3-dicarboxylic acid is O=C(O)C1CN(C(=O)O)CCN1Cc1ccccc1.
What is the InChIKey of 4-benzylpiperazine-1,3-dicarboxylic acid?
The InChIKey is PCGGNMVODYCIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12(17)11-9-15(13(18)19)7-6-14(11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)(H,18,19).
What are the key properties of 4-benzylpiperazine-1,3-dicarboxylic acid?
4-benzylpiperazine-1,3-dicarboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylpiperazine-1,3-dicarboxylic acid is sourced from PubChem (CID 142773332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).