methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate

C19H18FNO3 — CID 146167684

IUPACmethyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-19(18(23)24-2)16(14-8-10-15(20)11-9-14)21(17(19)22)12-13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3/t16-,19+/m0/s1
InChIKeyKWLLVLDULZSJPJ-QFBILLFUSA-N
MW327.36 g/mol
LogP3.09
Rot. Bonds4

About methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate

methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate (PubChem CID 146167684) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate
PubChem CID146167684
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Namemethyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-19(18(23)24-2)16(14-8-10-15(20)11-9-14)21(17(19)22)12-13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3/t16-,19+/m0/s1
InChIKeyKWLLVLDULZSJPJ-QFBILLFUSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate (CID 146167684) is methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate is COC(=O)[C@@]1(C)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate?
The InChIKey is KWLLVLDULZSJPJ-QFBILLFUSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-19(18(23)24-2)16(14-8-10-15(20)11-9-14)21(17(19)22)12-13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate?
methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 146167684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).