tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate

C16H27IN2O2 — CID 70649261

IUPACtert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2=C(I)CCCC2)CC1
InChIInChI=1S/C16H27IN2O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-6-4-5-7-14(13)17/h4-12H2,1-3H3
InChIKeyCXBLKCXRVDBQPF-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 70649261) has the molecular formula C16H27IN2O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate
PubChem CID70649261
Molecular FormulaC16H27IN2O2
Molecular Weight406.31 g/mol
Exact Mass406.11
IUPAC Nametert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2=C(I)CCCC2)CC1
InChIInChI=1S/C16H27IN2O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-6-4-5-7-14(13)17/h4-12H2,1-3H3
InChIKeyCXBLKCXRVDBQPF-UHFFFAOYSA-N
XLogP3.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 75526866
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate (CID 70649261) is tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2=C(I)CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is CXBLKCXRVDBQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IN2O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-6-4-5-7-14(13)17/h4-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 406.31 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-iodocyclohexen-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 70649261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).