1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine

C13H16INO — CID 141379957

IUPAC1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine
SMILESIc1ccc(C2(N3CCCC3)COC2)cc1
InChIInChI=1S/C13H16INO/c14-12-5-3-11(4-6-12)13(9-16-10-13)15-7-1-2-8-15/h3-6H,1-2,7-10H2
InChIKeyBTUHSUQEAOCNNY-UHFFFAOYSA-N
MW329.18 g/mol
LogP2.61
Rot. Bonds2

About 1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine

1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine (PubChem CID 141379957) has the molecular formula C13H16INO and a molecular weight of 329.18 g/mol. Its IUPAC name is 1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine
PubChem CID141379957
Molecular FormulaC13H16INO
Molecular Weight329.18 g/mol
Exact Mass329.03
IUPAC Name1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine
SMILESIc1ccc(C2(N3CCCC3)COC2)cc1
InChIInChI=1S/C13H16INO/c14-12-5-3-11(4-6-12)13(9-16-10-13)15-7-1-2-8-15/h3-6H,1-2,7-10H2
InChIKeyBTUHSUQEAOCNNY-UHFFFAOYSA-N
XLogP2.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine?
The IUPAC name of 1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine (CID 141379957) is 1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine.
What is the SMILES notation for 1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine?
The canonical SMILES for 1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine is Ic1ccc(C2(N3CCCC3)COC2)cc1.
What is the InChIKey of 1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine?
The InChIKey is BTUHSUQEAOCNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO/c14-12-5-3-11(4-6-12)13(9-16-10-13)15-7-1-2-8-15/h3-6H,1-2,7-10H2.
What are the key properties of 1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine?
1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine has a molecular weight of 329.18 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-iodophenyl)oxetan-3-yl]pyrrolidine is sourced from PubChem (CID 141379957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).