tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C21H41ClN4O4 — CID 160742095

IUPACtert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCl)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C12H23ClN2O2.C9H18N2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-10H2,1-3H3;10H,4-7H2,1-3H3
InChIKeyRVSIBZWIVGTXOU-UHFFFAOYSA-N
MW449.04 g/mol
LogP2.99
Rot. Bonds3

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

tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 160742095) has the molecular formula C21H41ClN4O4 and a molecular weight of 449.04 g/mol. Its IUPAC name is tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID160742095
Molecular FormulaC21H41ClN4O4
Molecular Weight449.04 g/mol
Exact Mass448.28
IUPAC Nametert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCl)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C12H23ClN2O2.C9H18N2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-10H2,1-3H3;10H,4-7H2,1-3H3
InChIKeyRVSIBZWIVGTXOU-UHFFFAOYSA-N
XLogP2.99
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 160742095) is tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCl)CC1.CC(C)(C)OC(=O)N1CCNCC1.
What is the InChIKey of tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is RVSIBZWIVGTXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O2.C9H18N2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-10H2,1-3H3;10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 449.04 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 160742095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).