[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate

C12H23BrN2O2 — CID 174567323

IUPAC[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(CCCBr)CC1
InChIInChI=1S/C12H23BrN2O2/c1-12(2,3)11(16)17-15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3
InChIKeyMZRWTNRVXTUZEV-UHFFFAOYSA-N
MW307.23 g/mol
LogP1.89
Rot. Bonds4

About [4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate

[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174567323) has the molecular formula C12H23BrN2O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is [4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174567323
Molecular FormulaC12H23BrN2O2
Molecular Weight307.23 g/mol
Exact Mass306.09
IUPAC Name[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(CCCBr)CC1
InChIInChI=1S/C12H23BrN2O2/c1-12(2,3)11(16)17-15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3
InChIKeyMZRWTNRVXTUZEV-UHFFFAOYSA-N
XLogP1.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 51.89
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

[4-(2-propoxyethyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174949673
[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174448950
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
[4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174607593
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754
[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174733919
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
tert-butyl 2-[3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperazin-1-yl]propoxy]acetate
CID 135216756
1-(9-bromononyl)-4-methylpiperazine
CID 105343553
[4-(4-methylpentanoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174494816
(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate
CID 174717988

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 174567323) is [4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(CCCBr)CC1.
What is the InChIKey of [4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is MZRWTNRVXTUZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O2/c1-12(2,3)11(16)17-15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3.
What are the key properties of [4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 307.23 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174567323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).