tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate

C18H25I2N5O2 — CID 175216255

IUPACtert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
SMILESCn1cc(C2(c3cn(C)c(I)n3)CCN(C(=O)OC(C)(C)C)CC2)nc1I
InChIInChI=1S/C18H25I2N5O2/c1-17(2,3)27-16(26)25-8-6-18(7-9-25,12-10-23(4)14(19)21-12)13-11-24(5)15(20)22-13/h10-11H,6-9H2,1-5H3
InChIKeyGRFMGFZPKDUBIA-UHFFFAOYSA-N
MW597.24 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate

tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate (PubChem CID 175216255) has the molecular formula C18H25I2N5O2 and a molecular weight of 597.24 g/mol. Its IUPAC name is tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
PubChem CID175216255
Molecular FormulaC18H25I2N5O2
Molecular Weight597.24 g/mol
Exact Mass597.01
IUPAC Nametert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
SMILESCn1cc(C2(c3cn(C)c(I)n3)CCN(C(=O)OC(C)(C)C)CC2)nc1I
InChIInChI=1S/C18H25I2N5O2/c1-17(2,3)27-16(26)25-8-6-18(7-9-25,12-10-23(4)14(19)21-12)13-11-24(5)15(20)22-13/h10-11H,6-9H2,1-5H3
InChIKeyGRFMGFZPKDUBIA-UHFFFAOYSA-N
XLogP3.68
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.24
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-carbamoyl-4-(6-chloropyrazin-2-yl)piperidine-1-carboxylate
CID 167995710
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 71240153
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 4-(4-methoxy-1-methylimidazol-2-yl)piperidine-1-carboxylate
CID 68570559
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 3-trimethylsilyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
CID 164762717
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate (CID 175216255) is tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate is Cn1cc(C2(c3cn(C)c(I)n3)CCN(C(=O)OC(C)(C)C)CC2)nc1I.
What is the InChIKey of tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate?
The InChIKey is GRFMGFZPKDUBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25I2N5O2/c1-17(2,3)27-16(26)25-8-6-18(7-9-25,12-10-23(4)14(19)21-12)13-11-24(5)15(20)22-13/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate?
tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate has a molecular weight of 597.24 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-bis(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175216255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).