4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid

C13H17ClN2O3 — CID 66697151

IUPAC4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(Cl)cc2)C(CO)C1
InChIInChI=1S/C13H17ClN2O3/c14-11-3-1-10(2-4-11)7-15-5-6-16(13(18)19)8-12(15)9-17/h1-4,12,17H,5-9H2,(H,18,19)
InChIKeySGDKDMUVHKNIJZ-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.50
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid

4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 66697151) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID66697151
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(Cl)cc2)C(CO)C1
InChIInChI=1S/C13H17ClN2O3/c14-11-3-1-10(2-4-11)7-15-5-6-16(13(18)19)8-12(15)9-17/h1-4,12,17H,5-9H2,(H,18,19)
InChIKeySGDKDMUVHKNIJZ-UHFFFAOYSA-N
XLogP1.50
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899444
(1,4-dibenzylpiperazin-2-yl)methanol
CID 10827800
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 22264995
[1-benzyl-4-(4,4-dimethylpent-1-en-2-yl)piperazin-2-yl]methanol
CID 166838025
(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
CID 69250292
2-[1-[(4-chlorophenyl)methyl]-4-methylpiperazin-2-yl]acetamide
CID 69355303
[4-[2-(4-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl 2-(4-chlorophenoxy)acetate
CID 22264221
(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid
CID 135387982
1-[(3R)-3-butyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 54269547
(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
CID 68665483
(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170433435

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid (CID 66697151) is 4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2ccc(Cl)cc2)C(CO)C1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is SGDKDMUVHKNIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-11-3-1-10(2-4-11)7-15-5-6-16(13(18)19)8-12(15)9-17/h1-4,12,17H,5-9H2,(H,18,19).
What are the key properties of 4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid?
4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 284.74 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 66697151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).