tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate

C10H18INO2 — CID 545926

IUPACtert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CI
InChIInChI=1S/C10H18INO2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7H2,1-3H3
InChIKeyQCETXLFSWJGTAZ-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.82
Rot. Bonds1

About tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate (PubChem CID 545926) has the molecular formula C10H18INO2 and a molecular weight of 311.16 g/mol. Its IUPAC name is tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate
PubChem CID545926
Molecular FormulaC10H18INO2
Molecular Weight311.16 g/mol
Exact Mass311.04
IUPAC Nametert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CI
InChIInChI=1S/C10H18INO2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7H2,1-3H3
InChIKeyQCETXLFSWJGTAZ-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate (CID 545926) is tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CI.
What is the InChIKey of tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate?
The InChIKey is QCETXLFSWJGTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18INO2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate has a molecular weight of 311.16 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 545926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).