methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate

C22H22N2O3 — CID 70574548

IUPACmethyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)N[C@H]1C(=O)N(c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-16(15-20(25)27-2)23-21-19(14-13-17-9-5-3-6-10-17)24(22(21)26)18-11-7-4-8-12-18/h3-15,19,21,23H,1-2H3/b14-13+,16-15+/t19-,21+/m0/s1
InChIKeyLBFIAVCCONDFGI-KDCWBBJMSA-N
MW362.43 g/mol
LogP3.15
Rot. Bonds6

About methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate

methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate (PubChem CID 70574548) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
PubChem CID70574548
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)N[C@H]1C(=O)N(c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-16(15-20(25)27-2)23-21-19(14-13-17-9-5-3-6-10-17)24(22(21)26)18-11-7-4-8-12-18/h3-15,19,21,23H,1-2H3/b14-13+,16-15+/t19-,21+/m0/s1
InChIKeyLBFIAVCCONDFGI-KDCWBBJMSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-3-[[(3S,4R)-1-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 10522374
methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate
CID 70577054
methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575634
methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate
CID 70574121
N-[1-(3,4-dimethoxyphenyl)-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]-2-phenoxyacetamide
CID 57212043
3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029
ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575023
methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 13331759
methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate
CID 70574017
methyl 4-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]butanoate
CID 102264161
(3S,4R)-3-amino-1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 102450032
methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 70576719

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate?
The IUPAC name of methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate (CID 70574548) is methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate is COC(=O)/C=C(\C)N[C@H]1C(=O)N(c2ccccc2)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate?
The InChIKey is LBFIAVCCONDFGI-KDCWBBJMSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-16(15-20(25)27-2)23-21-19(14-13-17-9-5-3-6-10-17)24(22(21)26)18-11-7-4-8-12-18/h3-15,19,21,23H,1-2H3/b14-13+,16-15+/t19-,21+/m0/s1.
What are the key properties of methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate?
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate has a molecular weight of 362.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate is sourced from PubChem (CID 70574548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).