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

C15H16FNO4 — CID 155932242

IUPACmethyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@@]1(OC)C(=O)N(C2CC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H16FNO4/c1-20-14(19)15(21-2)12(9-3-5-10(16)6-4-9)17(13(15)18)11-7-8-11/h3-6,11-12H,7-8H2,1-2H3/t12-,15-/m0/s1
InChIKeyAJDHYAVQESAYJC-WFASDCNBSA-N
MW293.29 g/mol
LogP1.43
Rot. Bonds4

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

methyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate (PubChem CID 155932242) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is methyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate
PubChem CID155932242
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Namemethyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@@]1(OC)C(=O)N(C2CC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C15H16FNO4/c1-20-14(19)15(21-2)12(9-3-5-10(16)6-4-9)17(13(15)18)11-7-8-11/h3-6,11-12H,7-8H2,1-2H3/t12-,15-/m0/s1
InChIKeyAJDHYAVQESAYJC-WFASDCNBSA-N
XLogP1.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.43
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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Related Compounds

3-Methoxy-1,3-dimethyl-4-phenyl-2-azetidinone
CID 340121
methyl (2R,3S)-3-acetamido-2-acetyloxy-3-(4-fluorophenyl)propanoate
CID 101897815
methyl (2S,3S)-1,2-bis(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate
CID 155932350
methyl (4S,5R)-3-tert-butoxycarbonyl-2,2-dimethyl-4-(2,4-difluorophenyl)-5-oxazolidinecarboxylate
CID 15276490
[2-(2-Fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 21477817
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54357806
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(2-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54365105
[(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 54404582
[2-(4-Fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 67582179
[2-(4-fluorophenyl)-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl] acetate
CID 67627819
[2-(2-fluorophenyl)-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl] acetate
CID 67720766
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 153877878

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate (CID 155932242) is methyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate is COC(=O)[C@@]1(OC)C(=O)N(C2CC2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate?
The InChIKey is AJDHYAVQESAYJC-WFASDCNBSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-20-14(19)15(21-2)12(9-3-5-10(16)6-4-9)17(13(15)18)11-7-8-11/h3-6,11-12H,7-8H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of methyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate?
methyl (2S,3S)-1-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 1.43, 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-cyclopropyl-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 155932242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).