methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate

C14H15ClN2O4 — CID 10686442

IUPACmethyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C(/C)NC1C(=O)N(O)C1c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O4/c1-8(7-11(18)21-2)16-12-13(17(20)14(12)19)9-3-5-10(15)6-4-9/h3-7,12-13,16,20H,1-2H3/b8-7-
InChIKeyFFELKWSZCMZNKD-FPLPWBNLSA-N
MW310.74 g/mol
LogP1.65
Rot. Bonds4

About methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate

methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate (PubChem CID 10686442) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate
PubChem CID10686442
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Namemethyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C(/C)NC1C(=O)N(O)C1c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O4/c1-8(7-11(18)21-2)16-12-13(17(20)14(12)19)9-3-5-10(15)6-4-9/h3-7,12-13,16,20H,1-2H3/b8-7-
InChIKeyFFELKWSZCMZNKD-FPLPWBNLSA-N
XLogP1.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 13331759
methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate
CID 70574121
methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575634
methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 70576719
methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate
CID 70577054
ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575023
N-[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-2-(4-chlorophenyl)acetamide
CID 25023378
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 70574548
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 (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate
CID 82543525
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate?
The IUPAC name of methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate (CID 10686442) is methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate is COC(=O)/C=C(/C)NC1C(=O)N(O)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate?
The InChIKey is FFELKWSZCMZNKD-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-8(7-11(18)21-2)16-12-13(17(20)14(12)19)9-3-5-10(15)6-4-9/h3-7,12-13,16,20H,1-2H3/b8-7-.
What are the key properties of methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate?
methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate has a molecular weight of 310.74 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate is sourced from PubChem (CID 10686442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).