ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate

C12H13NO3 — CID 101187676

IUPACethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1NC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)10-9(11(14)13-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyYKRQZOLHQGQJOE-NXEZZACHSA-N
MW219.24 g/mol
LogP0.83
Rot. Bonds3

About ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate

ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate (PubChem CID 101187676) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate
PubChem CID101187676
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1NC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)10-9(11(14)13-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyYKRQZOLHQGQJOE-NXEZZACHSA-N
XLogP0.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate (CID 101187676) is ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate is CCOC(=O)[C@@H]1NC(=O)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate?
The InChIKey is YKRQZOLHQGQJOE-NXEZZACHSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-16-12(15)10-9(11(14)13-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,13,14)/t9-,10-/m1/s1.
What are the key properties of ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate?
ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-4-oxo-3-phenylazetidine-2-carboxylate is sourced from PubChem (CID 101187676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).