tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate

C12H20INO3 — CID 130156654

IUPACtert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(CI)OC2C1
InChIInChI=1S/C12H20INO3/c1-12(2,3)17-11(15)14-6-8-4-9(5-13)16-10(8)7-14/h8-10H,4-7H2,1-3H3
InChIKeySVZZQMWNBGDULD-UHFFFAOYSA-N
MW353.20 g/mol
LogP2.45
Rot. Bonds1

About tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate

tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate (PubChem CID 130156654) has the molecular formula C12H20INO3 and a molecular weight of 353.20 g/mol. Its IUPAC name is tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate
PubChem CID130156654
Molecular FormulaC12H20INO3
Molecular Weight353.20 g/mol
Exact Mass353.05
IUPAC Nametert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(CI)OC2C1
InChIInChI=1S/C12H20INO3/c1-12(2,3)17-11(15)14-6-8-4-9(5-13)16-10(8)7-14/h8-10H,4-7H2,1-3H3
InChIKeySVZZQMWNBGDULD-UHFFFAOYSA-N
XLogP2.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate (CID 130156654) is tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CC(CI)OC2C1.
What is the InChIKey of tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate?
The InChIKey is SVZZQMWNBGDULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20INO3/c1-12(2,3)17-11(15)14-6-8-4-9(5-13)16-10(8)7-14/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate?
tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate has a molecular weight of 353.20 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(iodomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 130156654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).