tert-butyl formate;1-(3-iodophenyl)piperazine

C15H23IN2O2 — CID 159699991

IUPACtert-butyl formate;1-(3-iodophenyl)piperazine
SMILESCC(C)(C)OC=O.Ic1cccc(N2CCNCC2)c1
InChIInChI=1S/C10H13IN2.C5H10O2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;1-5(2,3)7-4-6/h1-3,8,12H,4-7H2;4H,1-3H3
InChIKeyMXMOSOUFJXTRBO-UHFFFAOYSA-N
MW390.27 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl formate;1-(3-iodophenyl)piperazine

tert-butyl formate;1-(3-iodophenyl)piperazine (PubChem CID 159699991) has the molecular formula C15H23IN2O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is tert-butyl formate;1-(3-iodophenyl)piperazine.

Molecular Properties

Compound Nametert-butyl formate;1-(3-iodophenyl)piperazine
PubChem CID159699991
Molecular FormulaC15H23IN2O2
Molecular Weight390.27 g/mol
Exact Mass390.08
IUPAC Nametert-butyl formate;1-(3-iodophenyl)piperazine
SMILESCC(C)(C)OC=O.Ic1cccc(N2CCNCC2)c1
InChIInChI=1S/C10H13IN2.C5H10O2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;1-5(2,3)7-4-6/h1-3,8,12H,4-7H2;4H,1-3H3
InChIKeyMXMOSOUFJXTRBO-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
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CID 159945137
tert-butyl formate;1-(8-chloronaphthalen-1-yl)piperazine
CID 161390861
tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine
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tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile
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tert-butyl formate;1-(2-methyl-3-pyridinyl)piperazine
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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-(3-iodophenyl)piperazine?
The IUPAC name of tert-butyl formate;1-(3-iodophenyl)piperazine (CID 159699991) is tert-butyl formate;1-(3-iodophenyl)piperazine.
What is the SMILES notation for tert-butyl formate;1-(3-iodophenyl)piperazine?
The canonical SMILES for tert-butyl formate;1-(3-iodophenyl)piperazine is CC(C)(C)OC=O.Ic1cccc(N2CCNCC2)c1.
What is the InChIKey of tert-butyl formate;1-(3-iodophenyl)piperazine?
The InChIKey is MXMOSOUFJXTRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2.C5H10O2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;1-5(2,3)7-4-6/h1-3,8,12H,4-7H2;4H,1-3H3.
What are the key properties of tert-butyl formate;1-(3-iodophenyl)piperazine?
tert-butyl formate;1-(3-iodophenyl)piperazine has a molecular weight of 390.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-(3-iodophenyl)piperazine is sourced from PubChem (CID 159699991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).