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

C30H57BrN4O8 — CID 160685610

IUPACtert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H28N2O4.C9H18N2O2.C6H11BrO2/c1-7-20-12(18)15(5,6)17-10-8-16(9-11-17)13(19)21-14(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-9-5(8)6(2,3)7/h7-11H2,1-6H3;10H,4-7H2,1-3H3;4H2,1-3H3
InChIKeyROSKNESOGVREGJ-UHFFFAOYSA-N
MW681.71 g/mol
LogP4.43
Rot. Bonds5

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

tert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate (PubChem CID 160685610) has the molecular formula C30H57BrN4O8 and a molecular weight of 681.71 g/mol. Its IUPAC name is tert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate
PubChem CID160685610
Molecular FormulaC30H57BrN4O8
Molecular Weight681.71 g/mol
Exact Mass680.34
IUPAC Nametert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H28N2O4.C9H18N2O2.C6H11BrO2/c1-7-20-12(18)15(5,6)17-10-8-16(9-11-17)13(19)21-14(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-9-5(8)6(2,3)7/h7-11H2,1-6H3;10H,4-7H2,1-3H3;4H2,1-3H3
InChIKeyROSKNESOGVREGJ-UHFFFAOYSA-N
XLogP4.43
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.71
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[Bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
CID 121383525
Tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate
CID 158216242
2-Bromo-2-methylpropanal;methyl 4-(2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;methyl piperazine-1-carboxylate
CID 158654998
Tert-butyl piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;hydrochloride
CID 161731910
2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 163678162
Tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate
CID 175813809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 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) is tert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for tert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for tert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate is CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate?
The InChIKey is ROSKNESOGVREGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4.C9H18N2O2.C6H11BrO2/c1-7-20-12(18)15(5,6)17-10-8-16(9-11-17)13(19)21-14(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-9-5(8)6(2,3)7/h7-11H2,1-6H3;10H,4-7H2,1-3H3;4H2,1-3H3.
What are the key properties of tert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate?
tert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate has a molecular weight of 681.71 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 160685610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).