Tert-butyl 2-[(4-iodophenoxy)methyl]pyrrolidine-1-carboxylate

HCID 59752964

Notes Reactions

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Basic information

Standard SMILES: CC(C)(C)OC(=O)N1CCCC1COc1ccc(I)cc1
InChIKey: RNAWRGHQADWRPO-UHFFFAOYSA-N
Molecular formula: C16H22INO3
Average molar mass: 403.25 g/mol

Names & identifiers

Preferred name: Tert-butyl 2-[(4-iodophenoxy)methyl]pyrrolidine-1-carboxylate
IUPAC: tert-butyl 2-[(4-iodophenoxy)methyl]pyrrolidine-1-carboxylate

Names & synonyms

SCHEMBL4312709

Database identifiers

PubChem CID: 59752964

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 38.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 348

Related reactions

7 records

New reaction record

HRID 125506As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 137232As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 186671As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 676868As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 939129As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1216520As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1220498As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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