ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate

C21H21ClN2O3 — CID 70575023

IUPACethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
SMILESCCOC(=O)C=C(C)N[C@H]1C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H21ClN2O3/c1-3-27-18(25)13-14(2)23-19-20(15-7-5-4-6-8-15)24(21(19)26)17-11-9-16(22)10-12-17/h4-13,19-20,23H,3H2,1-2H3/t19-,20+/m1/s1
InChIKeyWSCSLACZRYCFMC-UXHICEINSA-N
MW384.86 g/mol
LogP3.85
Rot. Bonds6

About ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate

ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate (PubChem CID 70575023) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
PubChem CID70575023
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Nameethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
SMILESCCOC(=O)C=C(C)N[C@H]1C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H21ClN2O3/c1-3-27-18(25)13-14(2)23-19-20(15-7-5-4-6-8-15)24(21(19)26)17-11-9-16(22)10-12-17/h4-13,19-20,23H,3H2,1-2H3/t19-,20+/m1/s1
InChIKeyWSCSLACZRYCFMC-UXHICEINSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate with MolForge

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Related Compounds

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
methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 10686442
methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 13331759
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 70574548
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate
CID 59485673
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
ethyl 4-[(3R,3aR,6aR)-2-(4-chlorophenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 98375267
ethyl 2-(3-acetamido-2-oxo-4-phenylazetidin-1-yl)-2-phenylacetate
CID 20522480

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate?
The IUPAC name of ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate (CID 70575023) is ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate.
What is the SMILES notation for ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate?
The canonical SMILES for ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate is CCOC(=O)C=C(C)N[C@H]1C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate?
The InChIKey is WSCSLACZRYCFMC-UXHICEINSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-3-27-18(25)13-14(2)23-19-20(15-7-5-4-6-8-15)24(21(19)26)17-11-9-16(22)10-12-17/h4-13,19-20,23H,3H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate?
ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate has a molecular weight of 384.86 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate is sourced from PubChem (CID 70575023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).