tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride

C22H39Cl3N4O6 — CID 158646592

IUPACtert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCl)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(Cl)CCl
InChIInChI=1S/C11H19ClN2O3.C9H18N2O2.C2H2Cl2O/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;3-1-2(4)5/h4-8H2,1-3H3;10H,4-7H2,1-3H3;1H2
InChIKeyIBAVHQORAUVYFG-UHFFFAOYSA-N
MW561.94 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride

tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride (PubChem CID 158646592) has the molecular formula C22H39Cl3N4O6 and a molecular weight of 561.94 g/mol. Its IUPAC name is tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride.

Molecular Properties

Compound Nametert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride
PubChem CID158646592
Molecular FormulaC22H39Cl3N4O6
Molecular Weight561.94 g/mol
Exact Mass560.19
IUPAC Nametert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCl)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(Cl)CCl
InChIInChI=1S/C11H19ClN2O3.C9H18N2O2.C2H2Cl2O/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;3-1-2(4)5/h4-8H2,1-3H3;10H,4-7H2,1-3H3;1H2
InChIKeyIBAVHQORAUVYFG-UHFFFAOYSA-N
XLogP3.12
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.94
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride?
The IUPAC name of tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride (CID 158646592) is tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride.
What is the SMILES notation for tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride?
The canonical SMILES for tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride is CC(C)(C)OC(=O)N1CCN(C(=O)CCl)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(Cl)CCl.
What is the InChIKey of tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride?
The InChIKey is IBAVHQORAUVYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O3.C9H18N2O2.C2H2Cl2O/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;3-1-2(4)5/h4-8H2,1-3H3;10H,4-7H2,1-3H3;1H2.
What are the key properties of tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride?
tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride has a molecular weight of 561.94 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride is sourced from PubChem (CID 158646592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).