methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate

C20H19NO3 — CID 15358905

IUPACmethyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate
SMILESC=C(c1ccccc1)[C@H]1[C@H](C(=O)OC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H19NO3/c1-14(16-11-7-4-8-12-16)18-17(20(23)24-2)19(22)21(18)13-15-9-5-3-6-10-15/h3-12,17-18H,1,13H2,2H3/t17-,18-/m0/s1
InChIKeyHIVGJOURLSHLQN-ROUUACIJSA-N
MW321.38 g/mol
LogP2.90
Rot. Bonds5

About methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate

methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate (PubChem CID 15358905) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate
PubChem CID15358905
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namemethyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate
SMILESC=C(c1ccccc1)[C@H]1[C@H](C(=O)OC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H19NO3/c1-14(16-11-7-4-8-12-16)18-17(20(23)24-2)19(22)21(18)13-15-9-5-3-6-10-15/h3-12,17-18H,1,13H2,2H3/t17-,18-/m0/s1
InChIKeyHIVGJOURLSHLQN-ROUUACIJSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.90
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

N-Benzylmethylphenidate
CID 52948224
2,N-Dibenzyl-malonamic acid ethyl ester
CID 2836855
dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759319
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549111
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44549112
[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549114
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550819
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550949
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550950
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44550951
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550953
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate (CID 15358905) is methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate is C=C(c1ccccc1)[C@H]1[C@H](C(=O)OC)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate?
The InChIKey is HIVGJOURLSHLQN-ROUUACIJSA-N. The full InChI is InChI=1S/C20H19NO3/c1-14(16-11-7-4-8-12-16)18-17(20(23)24-2)19(22)21(18)13-15-9-5-3-6-10-15/h3-12,17-18H,1,13H2,2H3/t17-,18-/m0/s1.
What are the key properties of methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate?
methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate is sourced from PubChem (CID 15358905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).