2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate

C21H30INO4 — CID 154609252

IUPAC2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(C(C)(C)OC(=O)c2ccccc2I)CC1
InChIInChI=1S/C21H30INO4/c1-6-20(2,3)27-19(25)23-13-11-15(12-14-23)21(4,5)26-18(24)16-9-7-8-10-17(16)22/h7-10,15H,6,11-14H2,1-5H3
InChIKeyWZIFDHBSMMQZKR-UHFFFAOYSA-N
MW487.38 g/mol
LogP5.26
Rot. Bonds5

About 2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate

2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate (PubChem CID 154609252) has the molecular formula C21H30INO4 and a molecular weight of 487.38 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate
PubChem CID154609252
Molecular FormulaC21H30INO4
Molecular Weight487.38 g/mol
Exact Mass487.12
IUPAC Name2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(C(C)(C)OC(=O)c2ccccc2I)CC1
InChIInChI=1S/C21H30INO4/c1-6-20(2,3)27-19(25)23-13-11-15(12-14-23)21(4,5)26-18(24)16-9-7-8-10-17(16)22/h7-10,15H,6,11-14H2,1-5H3
InChIKeyWZIFDHBSMMQZKR-UHFFFAOYSA-N
XLogP5.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(2-iodobenzoyl)hydrazinyl]piperidine-1-carboxylate
CID 155248489
(2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544013
2-methylbutan-2-yl 4-methyl-4-phenylpiperidine-1-carboxylate
CID 174192661
2-methylbutan-2-yl 4-(2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 135170247
2-methylbutan-2-yl 4-[(E)-2-(3-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 89361623
2-methylbutan-2-yl 4-(2-oxoethyl)piperidine-1-carboxylate
CID 169083447
(2-iodophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63980357
2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609203
(2-iodophenyl)-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 61245242
benzyl 4-(2-methylbutan-2-yloxycarbonylamino)piperidine-1-carboxylate
CID 67159227
2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate
CID 174192662
2-methylbutan-2-yl 4-(2,2,4,4,4-pentafluorobutanoyloxy)piperidine-1-carboxylate
CID 58070697

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate (CID 154609252) is 2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate is CCC(C)(C)OC(=O)N1CCC(C(C)(C)OC(=O)c2ccccc2I)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate?
The InChIKey is WZIFDHBSMMQZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30INO4/c1-6-20(2,3)27-19(25)23-13-11-15(12-14-23)21(4,5)26-18(24)16-9-7-8-10-17(16)22/h7-10,15H,6,11-14H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate?
2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate has a molecular weight of 487.38 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[2-(2-iodobenzoyl)oxypropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154609252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).