2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate

C15H20INO2 — CID 163809701

IUPAC2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate
SMILESCN1CC(C(C)(C)OC(=O)C(I)c2ccccc2)C1
InChIInChI=1S/C15H20INO2/c1-15(2,12-9-17(3)10-12)19-14(18)13(16)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
InChIKeyDORWGYRMXYCSNB-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.05
Rot. Bonds4

About 2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate

2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate (PubChem CID 163809701) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is 2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate.

Molecular Properties

Compound Name2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate
PubChem CID163809701
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Name2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate
SMILESCN1CC(C(C)(C)OC(=O)C(I)c2ccccc2)C1
InChIInChI=1S/C15H20INO2/c1-15(2,12-9-17(3)10-12)19-14(18)13(16)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
InChIKeyDORWGYRMXYCSNB-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.05
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 2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate?
The IUPAC name of 2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate (CID 163809701) is 2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate.
What is the SMILES notation for 2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate?
The canonical SMILES for 2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate is CN1CC(C(C)(C)OC(=O)C(I)c2ccccc2)C1.
What is the InChIKey of 2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate?
The InChIKey is DORWGYRMXYCSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2/c1-15(2,12-9-17(3)10-12)19-14(18)13(16)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3.
What are the key properties of 2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate?
2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate has a molecular weight of 373.23 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylazetidin-3-yl)propan-2-yl 2-iodo-2-phenylacetate is sourced from PubChem (CID 163809701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).