methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate

C21H22N2O4 — CID 70575634

IUPACmethyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NC1C(=O)N(c2ccc(OC)cc2)C1c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-14(13-18(24)27-3)22-19-20(15-7-5-4-6-8-15)23(21(19)25)16-9-11-17(26-2)12-10-16/h4-13,19-20,22H,1-3H3/b14-13+
InChIKeyBSIDTNZNOOGEGR-BUHFOSPRSA-N
MW366.42 g/mol
LogP2.82
Rot. Bonds6

About methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate

methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate (PubChem CID 70575634) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
PubChem CID70575634
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NC1C(=O)N(c2ccc(OC)cc2)C1c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-14(13-18(24)27-3)22-19-20(15-7-5-4-6-8-15)23(21(19)25)16-9-11-17(26-2)12-10-16/h4-13,19-20,22H,1-3H3/b14-13+
InChIKeyBSIDTNZNOOGEGR-BUHFOSPRSA-N
XLogP2.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate
CID 70577054
methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 13331759
methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 70576719
methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate
CID 70574121
ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575023
methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 10686442
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 70574548
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate
CID 102261388
(3R,4S)-3-[(Z)-2-methoxyethenyl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102251895

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate?
The IUPAC name of methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate (CID 70575634) is methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate is COC(=O)/C=C(\C)NC1C(=O)N(c2ccc(OC)cc2)C1c1ccccc1.
What is the InChIKey of methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate?
The InChIKey is BSIDTNZNOOGEGR-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(13-18(24)27-3)22-19-20(15-7-5-4-6-8-15)23(21(19)25)16-9-11-17(26-2)12-10-16/h4-13,19-20,22H,1-3H3/b14-13+.
What are the key properties of methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate?
methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate has a molecular weight of 366.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate is sourced from PubChem (CID 70575634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).