[4-(iodoamino)cyclohexyl] piperazine-1-carboxylate

C11H20IN3O2 — CID 88963460

IUPAC[4-(iodoamino)cyclohexyl] piperazine-1-carboxylate
SMILESO=C(OC1CCC(NI)CC1)N1CCNCC1
InChIInChI=1S/C11H20IN3O2/c12-14-9-1-3-10(4-2-9)17-11(16)15-7-5-13-6-8-15/h9-10,13-14H,1-8H2
InChIKeyYSHUSYNHZXIOLH-UHFFFAOYSA-N
MW353.20 g/mol
LogP1.28
Rot. Bonds2

About [4-(iodoamino)cyclohexyl] piperazine-1-carboxylate

[4-(iodoamino)cyclohexyl] piperazine-1-carboxylate (PubChem CID 88963460) has the molecular formula C11H20IN3O2 and a molecular weight of 353.20 g/mol. Its IUPAC name is [4-(iodoamino)cyclohexyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(iodoamino)cyclohexyl] piperazine-1-carboxylate
PubChem CID88963460
Molecular FormulaC11H20IN3O2
Molecular Weight353.20 g/mol
Exact Mass353.06
IUPAC Name[4-(iodoamino)cyclohexyl] piperazine-1-carboxylate
SMILESO=C(OC1CCC(NI)CC1)N1CCNCC1
InChIInChI=1S/C11H20IN3O2/c12-14-9-1-3-10(4-2-9)17-11(16)15-7-5-13-6-8-15/h9-10,13-14H,1-8H2
InChIKeyYSHUSYNHZXIOLH-UHFFFAOYSA-N
XLogP1.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl 4,4-dimethylpiperidine-1-carboxylate
CID 165444759
pyrrolidin-3-yl piperidine-1-carboxylate
CID 79337599
dipiperidin-4-yl carbonate
CID 129132812
[(3R)-pyrrolidin-3-yl] morpholine-4-carboxylate
CID 124511796
pyrrolidine-1-carbonyl piperazine-1-carboxylate
CID 169258310
3-(cyclopropylamino)-1-piperazin-1-ylpropan-1-one
CID 60866002
cyclopentanecarbonyl piperazine-1-carboxylate
CID 118918508
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
(2-methyl-4-piperidin-4-ylbutan-2-yl) piperazine-1-carboxylate
CID 162689657
methyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate
CID 82511495
[4-(methylamino)cyclohexyl] 2-piperidin-4-ylacetate
CID 123199733

Frequently Asked Questions

What is the IUPAC name of [4-(iodoamino)cyclohexyl] piperazine-1-carboxylate?
The IUPAC name of [4-(iodoamino)cyclohexyl] piperazine-1-carboxylate (CID 88963460) is [4-(iodoamino)cyclohexyl] piperazine-1-carboxylate.
What is the SMILES notation for [4-(iodoamino)cyclohexyl] piperazine-1-carboxylate?
The canonical SMILES for [4-(iodoamino)cyclohexyl] piperazine-1-carboxylate is O=C(OC1CCC(NI)CC1)N1CCNCC1.
What is the InChIKey of [4-(iodoamino)cyclohexyl] piperazine-1-carboxylate?
The InChIKey is YSHUSYNHZXIOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20IN3O2/c12-14-9-1-3-10(4-2-9)17-11(16)15-7-5-13-6-8-15/h9-10,13-14H,1-8H2.
What are the key properties of [4-(iodoamino)cyclohexyl] piperazine-1-carboxylate?
[4-(iodoamino)cyclohexyl] piperazine-1-carboxylate has a molecular weight of 353.20 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(iodoamino)cyclohexyl] piperazine-1-carboxylate is sourced from PubChem (CID 88963460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).