methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate

C15H19NO3 — CID 11780277

IUPACmethyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N(C(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)16-12(10-8-6-5-7-9-10)11(13(16)17)14(18)19-4/h5-9,11-12H,1-4H3/t11-,12+/m1/s1
InChIKeyOVWKIBNNCGGPPH-NEPJUHHUSA-N
MW261.32 g/mol
LogP2.16
Rot. Bonds2

About methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate

methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate (PubChem CID 11780277) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate
PubChem CID11780277
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N(C(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)16-12(10-8-6-5-7-9-10)11(13(16)17)14(18)19-4/h5-9,11-12H,1-4H3/t11-,12+/m1/s1
InChIKeyOVWKIBNNCGGPPH-NEPJUHHUSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
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dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate
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CID 71399862
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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate (CID 11780277) is methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate is COC(=O)[C@H]1C(=O)N(C(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate?
The InChIKey is OVWKIBNNCGGPPH-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)16-12(10-8-6-5-7-9-10)11(13(16)17)14(18)19-4/h5-9,11-12H,1-4H3/t11-,12+/m1/s1.
What are the key properties of methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate?
methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate is sourced from PubChem (CID 11780277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).