tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C23H44N4O6 — CID 158673486

IUPACtert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H26N2O4.C9H18N2O2/c1-5-19-12(17)6-7-15-8-10-16(11-9-15)13(18)20-14(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-11H2,1-4H3;10H,4-7H2,1-3H3
InChIKeyIEFRQYHIQVGEIN-UHFFFAOYSA-N
MW472.63 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 158673486) has the molecular formula C23H44N4O6 and a molecular weight of 472.63 g/mol. Its IUPAC name is tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID158673486
Molecular FormulaC23H44N4O6
Molecular Weight472.63 g/mol
Exact Mass472.33
IUPAC Nametert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H26N2O4.C9H18N2O2/c1-5-19-12(17)6-7-15-8-10-16(11-9-15)13(18)20-14(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-11H2,1-4H3;10H,4-7H2,1-3H3
InChIKeyIEFRQYHIQVGEIN-UHFFFAOYSA-N
XLogP2.32
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 158673486) is tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)CCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is IEFRQYHIQVGEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4.C9H18N2O2/c1-5-19-12(17)6-7-15-8-10-16(11-9-15)13(18)20-14(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-11H2,1-4H3;10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 158673486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).