[1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate

C13H16INO2 — CID 70494182

IUPAC[1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate
SMILESCC(=O)OCC1CN(C(I)c2ccccc2)C1
InChIInChI=1S/C13H16INO2/c1-10(16)17-9-11-7-15(8-11)13(14)12-5-3-2-4-6-12/h2-6,11,13H,7-9H2,1H3
InChIKeyVPJIHHXVLLPBKB-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.62
Rot. Bonds4

About [1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate

[1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate (PubChem CID 70494182) has the molecular formula C13H16INO2 and a molecular weight of 345.18 g/mol. Its IUPAC name is [1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate
PubChem CID70494182
Molecular FormulaC13H16INO2
Molecular Weight345.18 g/mol
Exact Mass345.02
IUPAC Name[1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate
SMILESCC(=O)OCC1CN(C(I)c2ccccc2)C1
InChIInChI=1S/C13H16INO2/c1-10(16)17-9-11-7-15(8-11)13(14)12-5-3-2-4-6-12/h2-6,11,13H,7-9H2,1H3
InChIKeyVPJIHHXVLLPBKB-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.62
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[iodo(phenyl)methyl]piperidin-4-amine
CID 19366322
[(3R)-3-phenylbutyl] acetate
CID 12598598
[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
CID 166561096
[2-(3,6-dihydro-2H-pyridin-1-yl)-2-phenylethyl] acetate
CID 72745116
[(2S)-2-phenylpropyl] acetate
CID 10261650
3-phenyl-3-(3-propylazetidin-1-yl)propanoic acid
CID 79687883
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
(1-methylpiperidin-3-yl)methyl 3-hydroxy-2-phenylbutanoate
CID 154127147
2-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methoxy]acetic acid
CID 18396255
[5-(hydroxyiminomethyl)-1-[iodo(phenyl)methyl]piperidin-3-yl]methanol
CID 173031075
cyclopropylmethyl acetate
CID 538333
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910

Frequently Asked Questions

What is the IUPAC name of [1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate?
The IUPAC name of [1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate (CID 70494182) is [1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate.
What is the SMILES notation for [1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate?
The canonical SMILES for [1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate is CC(=O)OCC1CN(C(I)c2ccccc2)C1.
What is the InChIKey of [1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate?
The InChIKey is VPJIHHXVLLPBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO2/c1-10(16)17-9-11-7-15(8-11)13(14)12-5-3-2-4-6-12/h2-6,11,13H,7-9H2,1H3.
What are the key properties of [1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate?
[1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate has a molecular weight of 345.18 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate is sourced from PubChem (CID 70494182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).