ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate

C14H27BrN2O2 — CID 107877601

IUPACethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(CBr)C(C)(C)C)CC1
InChIInChI=1S/C14H27BrN2O2/c1-5-19-13(18)17-8-6-16(7-9-17)11-12(10-15)14(2,3)4/h12H,5-11H2,1-4H3
InChIKeySIPGJILBEPLAHP-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.82
Rot. Bonds4

About ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate

ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate (PubChem CID 107877601) has the molecular formula C14H27BrN2O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate
PubChem CID107877601
Molecular FormulaC14H27BrN2O2
Molecular Weight335.29 g/mol
Exact Mass334.13
IUPAC Nameethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(CBr)C(C)(C)C)CC1
InChIInChI=1S/C14H27BrN2O2/c1-5-19-13(18)17-8-6-16(7-9-17)11-12(10-15)14(2,3)4/h12H,5-11H2,1-4H3
InChIKeySIPGJILBEPLAHP-UHFFFAOYSA-N
XLogP2.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 107877031
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate
CID 107877808
ethyl 4-(2,3-diamino-3-oxopropyl)piperazine-1-carboxylate
CID 107877194
ethyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 85186263
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
4-(4-ethoxycarbonylpiperazin-1-yl)-3-hydroxybutanoic acid
CID 114011847
ethyl 4-[3-amino-2-(dimethylamino)propyl]piperazine-1-carboxylate
CID 112516726
ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate
CID 107876953
ethyl 4-(2-hydroxy-3-morpholin-4-ylpropyl)piperazine-1-carboxylate
CID 56827922
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate (CID 107877601) is ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(CBr)C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate?
The InChIKey is SIPGJILBEPLAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrN2O2/c1-5-19-13(18)17-8-6-16(7-9-17)11-12(10-15)14(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate?
ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate has a molecular weight of 335.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate is sourced from PubChem (CID 107877601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).