3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid

C14H19ClN2O2 — CID 43538753

IUPAC3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid
SMILESCC(CN1CCN(c2ccccc2Cl)CC1)C(=O)O
InChIInChI=1S/C14H19ClN2O2/c1-11(14(18)19)10-16-6-8-17(9-7-16)13-5-3-2-4-12(13)15/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyZGBXPOLDMIFOLL-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.18
Rot. Bonds4

About 3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid

3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid (PubChem CID 43538753) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid
PubChem CID43538753
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid
SMILESCC(CN1CCN(c2ccccc2Cl)CC1)C(=O)O
InChIInChI=1S/C14H19ClN2O2/c1-11(14(18)19)10-16-6-8-17(9-7-16)13-5-3-2-4-12(13)15/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyZGBXPOLDMIFOLL-UHFFFAOYSA-N
XLogP2.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-1-phenylethanol
CID 2101809
3-[4-(2-chlorophenyl)piperazin-1-yl]butanoic acid
CID 43537419
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 60635306
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 78782075
3-[4-(2-chlorophenyl)piperazin-1-yl]-N-ethyl-2-methylpropan-1-amine
CID 62419647
methyl 3-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 60649342
4-[4-(2-chlorophenyl)piperazin-1-yl]butan-2-amine
CID 60842133
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 28933878
(3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one
CID 124736091
(2S)-1-benzhydryloxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 2327371
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol;oxalic acid
CID 18778135
(2S)-2-methyl-3-[4-[(2R)-2-methyl-3-oxo-3-phenylpropyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 92774232

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid (CID 43538753) is 3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid is CC(CN1CCN(c2ccccc2Cl)CC1)C(=O)O.
What is the InChIKey of 3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid?
The InChIKey is ZGBXPOLDMIFOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-11(14(18)19)10-16-6-8-17(9-7-16)13-5-3-2-4-12(13)15/h2-5,11H,6-10H2,1H3,(H,18,19).
What are the key properties of 3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid?
3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid has a molecular weight of 282.77 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 43538753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).