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

C14H17ClN2O2 — CID 76940624

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid
SMILESO=C(O)C=CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O2/c15-12-3-1-4-13(11-12)17-9-7-16(8-10-17)6-2-5-14(18)19/h1-5,11H,6-10H2,(H,18,19)
InChIKeyBQRVPCVNRIYVTI-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.10
Rot. Bonds4

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

4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid (PubChem CID 76940624) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid
PubChem CID76940624
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid
SMILESO=C(O)C=CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O2/c15-12-3-1-4-13(11-12)17-9-7-16(8-10-17)6-2-5-14(18)19/h1-5,11H,6-10H2,(H,18,19)
InChIKeyBQRVPCVNRIYVTI-UHFFFAOYSA-N
XLogP2.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836
2-[4-(3-chlorophenyl)piperazin-1-yl]acetohydrazide
CID 12578869
2-[4-(3-chlorophenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 78787390
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-phenylacetamide
CID 6467969
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 4818731
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108530906
1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine
CID 77051231

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid (CID 76940624) is 4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid is O=C(O)C=CCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid?
The InChIKey is BQRVPCVNRIYVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-12-3-1-4-13(11-12)17-9-7-16(8-10-17)6-2-5-14(18)19/h1-5,11H,6-10H2,(H,18,19).
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid?
4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid has a molecular weight of 280.75 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 76940624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).