methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate

C12H21ClN2O3 — CID 115534236

IUPACmethyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C12H21ClN2O3/c1-18-12(17)4-6-14-7-9-15(10-8-14)11(16)3-2-5-13/h2-10H2,1H3
InChIKeyNZYCHPDZBBDDTH-UHFFFAOYSA-N
MW276.76 g/mol
LogP0.71
Rot. Bonds6

About methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate

methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate (PubChem CID 115534236) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate
PubChem CID115534236
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Namemethyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C12H21ClN2O3/c1-18-12(17)4-6-14-7-9-15(10-8-14)11(16)3-2-5-13/h2-10H2,1H3
InChIKeyNZYCHPDZBBDDTH-UHFFFAOYSA-N
XLogP0.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 113221901
methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate
CID 115536332
5-chloro-1-[4-(2-hydroxyethyl)piperazin-1-yl]pentan-1-one
CID 43578875
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
CID 60699890
methyl 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoate
CID 113221897
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate
CID 112691924
methyl 4-chloro(111C)butanoate
CID 11579134
2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide
CID 63307721
methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate
CID 54788082

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate (CID 115534236) is methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)CCCCl)CC1.
What is the InChIKey of methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate?
The InChIKey is NZYCHPDZBBDDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3/c1-18-12(17)4-6-14-7-9-15(10-8-14)11(16)3-2-5-13/h2-10H2,1H3.
What are the key properties of methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate?
methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate has a molecular weight of 276.76 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 115534236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).