tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate

C15H24IN3O2 — CID 166812304

IUPACtert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
SMILESCn1c(CC2CCN(C(=O)OC(C)(C)C)CC2)cnc1I
InChIInChI=1S/C15H24IN3O2/c1-15(2,3)21-14(20)19-7-5-11(6-8-19)9-12-10-17-13(16)18(12)4/h10-11H,5-9H2,1-4H3
InChIKeyYLXHXAZAFZVPCJ-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate (PubChem CID 166812304) has the molecular formula C15H24IN3O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
PubChem CID166812304
Molecular FormulaC15H24IN3O2
Molecular Weight405.28 g/mol
Exact Mass405.09
IUPAC Nametert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
SMILESCn1c(CC2CCN(C(=O)OC(C)(C)C)CC2)cnc1I
InChIInChI=1S/C15H24IN3O2/c1-15(2,3)21-14(20)19-7-5-11(6-8-19)9-12-10-17-13(16)18(12)4/h10-11H,5-9H2,1-4H3
InChIKeyYLXHXAZAFZVPCJ-UHFFFAOYSA-N
XLogP3.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate
CID 121305491
tert-butyl 4-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97171623
tert-butyl 4-(1,3-thiazol-5-ylmethylsulfinylmethyl)piperidine-1-carboxylate
CID 71630499
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97171549
tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate
CID 170276708
tert-butyl 4-[(5-fluoropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630471
tert-butyl 4-(5-iodopyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 67529349
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
tert-butyl 4-[(4-amino-1-methylpyrazol-5-yl)oxymethyl]piperidine-1-carboxylate
CID 58464811
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate (CID 166812304) is tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate is Cn1c(CC2CCN(C(=O)OC(C)(C)C)CC2)cnc1I.
What is the InChIKey of tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate?
The InChIKey is YLXHXAZAFZVPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24IN3O2/c1-15(2,3)21-14(20)19-7-5-11(6-8-19)9-12-10-17-13(16)18(12)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate has a molecular weight of 405.28 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166812304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).