tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

C24H28INO3 — CID 168922259

IUPACtert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(C2CCc3cc(OCc4cccc(I)c4)ccc32)C1
InChIInChI=1S/C24H28INO3/c1-24(2,3)29-23(27)18-13-26(14-18)22-10-7-17-12-20(8-9-21(17)22)28-15-16-5-4-6-19(25)11-16/h4-6,8-9,11-12,18,22H,7,10,13-15H2,1-3H3
InChIKeyAZRQWJXORMICQD-UHFFFAOYSA-N
MW505.40 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (PubChem CID 168922259) has the molecular formula C24H28INO3 and a molecular weight of 505.40 g/mol. Its IUPAC name is tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
PubChem CID168922259
Molecular FormulaC24H28INO3
Molecular Weight505.40 g/mol
Exact Mass505.11
IUPAC Nametert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(C2CCc3cc(OCc4cccc(I)c4)ccc32)C1
InChIInChI=1S/C24H28INO3/c1-24(2,3)29-23(27)18-13-26(14-18)22-10-7-17-12-20(8-9-21(17)22)28-15-16-5-4-6-19(25)11-16/h4-6,8-9,11-12,18,22H,7,10,13-15H2,1-3H3
InChIKeyAZRQWJXORMICQD-UHFFFAOYSA-N
XLogP5.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (CID 168922259) is tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is CC(C)(C)OC(=O)C1CN(C2CCc3cc(OCc4cccc(I)c4)ccc32)C1.
What is the InChIKey of tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The InChIKey is AZRQWJXORMICQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28INO3/c1-24(2,3)29-23(27)18-13-26(14-18)22-10-7-17-12-20(8-9-21(17)22)28-15-16-5-4-6-19(25)11-16/h4-6,8-9,11-12,18,22H,7,10,13-15H2,1-3H3.
What are the key properties of tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate has a molecular weight of 505.40 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is sourced from PubChem (CID 168922259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).