2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate

C20H37BrN4O6 — CID 158654998

IUPAC2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate
SMILESCC(C)(Br)C=O.COC(=O)N1CCN(C(C)(C)C=O)CC1.COC(=O)N1CCNCC1
InChIInChI=1S/C10H18N2O3.C6H12N2O2.C4H7BrO/c1-10(2,8-13)12-6-4-11(5-7-12)9(14)15-3;1-10-6(9)8-4-2-7-3-5-8;1-4(2,5)3-6/h8H,4-7H2,1-3H3;7H,2-5H2,1H3;3H,1-2H3
InChIKeyICAFHFZOMBUEKA-UHFFFAOYSA-N
MW509.44 g/mol
LogP1.36
Rot. Bonds3

About 2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate

2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate (PubChem CID 158654998) has the molecular formula C20H37BrN4O6 and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate
PubChem CID158654998
Molecular FormulaC20H37BrN4O6
Molecular Weight509.44 g/mol
Exact Mass508.19
IUPAC Name2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate
SMILESCC(C)(Br)C=O.COC(=O)N1CCN(C(C)(C)C=O)CC1.COC(=O)N1CCNCC1
InChIInChI=1S/C10H18N2O3.C6H12N2O2.C4H7BrO/c1-10(2,8-13)12-6-4-11(5-7-12)9(14)15-3;1-10-6(9)8-4-2-7-3-5-8;1-4(2,5)3-6/h8H,4-7H2,1-3H3;7H,2-5H2,1H3;3H,1-2H3
InChIKeyICAFHFZOMBUEKA-UHFFFAOYSA-N
XLogP1.36
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate
CID 160685610

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate?
The IUPAC name of 2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate (CID 158654998) is 2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate.
What is the SMILES notation for 2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate?
The canonical SMILES for 2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate is CC(C)(Br)C=O.COC(=O)N1CCN(C(C)(C)C=O)CC1.COC(=O)N1CCNCC1.
What is the InChIKey of 2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate?
The InChIKey is ICAFHFZOMBUEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3.C6H12N2O2.C4H7BrO/c1-10(2,8-13)12-6-4-11(5-7-12)9(14)15-3;1-10-6(9)8-4-2-7-3-5-8;1-4(2,5)3-6/h8H,4-7H2,1-3H3;7H,2-5H2,1H3;3H,1-2H3.
What are the key properties of 2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate?
2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate has a molecular weight of 509.44 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate is sourced from PubChem (CID 158654998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).