methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate

C18H15F2NO4 — CID 155932350

IUPACmethyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@@]1(OC)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H15F2NO4/c1-24-17(23)18(25-2)15(11-3-5-12(19)6-4-11)21(16(18)22)14-9-7-13(20)8-10-14/h3-10,15H,1-2H3/t15-,18-/m0/s1
InChIKeyDAYLKZZEDDVTAF-YJBOKZPZSA-N
MW347.32 g/mol
LogP2.61
Rot. Bonds4

About methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate

methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate (PubChem CID 155932350) has the molecular formula C18H15F2NO4 and a molecular weight of 347.32 g/mol. Its IUPAC name is methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate
PubChem CID155932350
Molecular FormulaC18H15F2NO4
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Namemethyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@@]1(OC)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H15F2NO4/c1-24-17(23)18(25-2)15(11-3-5-12(19)6-4-11)21(16(18)22)14-9-7-13(20)8-10-14/h3-10,15H,1-2H3/t15-,18-/m0/s1
InChIKeyDAYLKZZEDDVTAF-YJBOKZPZSA-N
XLogP2.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate (CID 155932350) is methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate is COC(=O)[C@@]1(OC)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate?
The InChIKey is DAYLKZZEDDVTAF-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H15F2NO4/c1-24-17(23)18(25-2)15(11-3-5-12(19)6-4-11)21(16(18)22)14-9-7-13(20)8-10-14/h3-10,15H,1-2H3/t15-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate?
methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate has a molecular weight of 347.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 155932350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).