tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate

C34H65BrN6O10 — CID 158216242

IUPACtert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)CBr.CCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CN1CCNCC1
InChIInChI=1S/C13H24N2O4.C9H18N2O2.C8H16N2O2.C4H7BrO2/c1-5-18-11(16)10-14-6-8-15(9-7-14)12(17)19-13(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-12-8(11)7-10-5-3-9-4-6-10;1-2-7-4(6)3-5/h5-10H2,1-4H3;10H,4-7H2,1-3H3;9H,2-7H2,1H3;2-3H2,1H3
InChIKeyGCRKYGDTZAWJQW-UHFFFAOYSA-N
MW797.83 g/mol
LogP2.33
Rot. Bonds8

About tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate

tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate (PubChem CID 158216242) has the molecular formula C34H65BrN6O10 and a molecular weight of 797.83 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate
PubChem CID158216242
Molecular FormulaC34H65BrN6O10
Molecular Weight797.83 g/mol
Exact Mass796.39
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)CBr.CCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CN1CCNCC1
InChIInChI=1S/C13H24N2O4.C9H18N2O2.C8H16N2O2.C4H7BrO2/c1-5-18-11(16)10-14-6-8-15(9-7-14)12(17)19-13(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-12-8(11)7-10-5-3-9-4-6-10;1-2-7-4(6)3-5/h5-10H2,1-4H3;10H,4-7H2,1-3H3;9H,2-7H2,1H3;2-3H2,1H3
InChIKeyGCRKYGDTZAWJQW-UHFFFAOYSA-N
XLogP2.33
TPSA168.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.83
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

Tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 159476106
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
Tert-butyl piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;hydrochloride
CID 161731910
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-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate?
The IUPAC name of 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) is tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate is CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)CBr.CCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CN1CCNCC1.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate?
The InChIKey is GCRKYGDTZAWJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.C9H18N2O2.C8H16N2O2.C4H7BrO2/c1-5-18-11(16)10-14-6-8-15(9-7-14)12(17)19-13(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-12-8(11)7-10-5-3-9-4-6-10;1-2-7-4(6)3-5/h5-10H2,1-4H3;10H,4-7H2,1-3H3;9H,2-7H2,1H3;2-3H2,1H3.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate?
tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate has a molecular weight of 797.83 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate is sourced from PubChem (CID 158216242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).