2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate

C14H18INO2 — CID 162509345

IUPAC2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate
SMILESCC(C)(OC(=O)C(I)c1ccccc1)C1CNC1
InChIInChI=1S/C14H18INO2/c1-14(2,11-8-16-9-11)18-13(17)12(15)10-6-4-3-5-7-10/h3-7,11-12,16H,8-9H2,1-2H3
InChIKeySEOSOKFZWRLKFD-UHFFFAOYSA-N
MW359.21 g/mol
LogP2.70
Rot. Bonds4

About 2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate

2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate (PubChem CID 162509345) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is 2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate.

Molecular Properties

Compound Name2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate
PubChem CID162509345
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC Name2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate
SMILESCC(C)(OC(=O)C(I)c1ccccc1)C1CNC1
InChIInChI=1S/C14H18INO2/c1-14(2,11-8-16-9-11)18-13(17)12(15)10-6-4-3-5-7-10/h3-7,11-12,16H,8-9H2,1-2H3
InChIKeySEOSOKFZWRLKFD-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
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 2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate?
The IUPAC name of 2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate (CID 162509345) is 2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate.
What is the SMILES notation for 2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate?
The canonical SMILES for 2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate is CC(C)(OC(=O)C(I)c1ccccc1)C1CNC1.
What is the InChIKey of 2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate?
The InChIKey is SEOSOKFZWRLKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO2/c1-14(2,11-8-16-9-11)18-13(17)12(15)10-6-4-3-5-7-10/h3-7,11-12,16H,8-9H2,1-2H3.
What are the key properties of 2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate?
2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate has a molecular weight of 359.21 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate is sourced from PubChem (CID 162509345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).