methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate

C11H11NO3 — CID 100915477

IUPACmethyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-11(14)9-8(10(13)12-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyPHZUAEIHISSGBY-BDAKNGLRSA-N
MW205.21 g/mol
LogP0.44
Rot. Bonds2

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

methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate (PubChem CID 100915477) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate
PubChem CID100915477
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C11H11NO3/c1-15-11(14)9-8(10(13)12-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyPHZUAEIHISSGBY-BDAKNGLRSA-N
XLogP0.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Methyl n-acetyl-d-phenylalaninate
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D,L-N-(Phenylacetyl)-alanine methyl ester
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2-[(2-Benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate (CID 100915477) is methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate is COC(=O)[C@H]1NC(=O)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate?
The InChIKey is PHZUAEIHISSGBY-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-11(14)9-8(10(13)12-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate?
methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate is sourced from PubChem (CID 100915477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).