methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate

C21H20N2O5 — CID 6533519

IUPACmethyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate
SMILESCOC(=O)/C(=C(/C)N)C1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C21H20N2O5/c1-13(22)19(21(26)27-2)17-12-18(24)23(20(17)25)14-8-10-16(11-9-14)28-15-6-4-3-5-7-15/h3-11,17H,12,22H2,1-2H3/b19-13-
InChIKeyUGVBNKUSTZCZAT-UYRXBGFRSA-N
MW380.40 g/mol
LogP2.76
Rot. Bonds5

About methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate

methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate (PubChem CID 6533519) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate
PubChem CID6533519
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate
SMILESCOC(=O)/C(=C(/C)N)C1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C21H20N2O5/c1-13(22)19(21(26)27-2)17-12-18(24)23(20(17)25)14-8-10-16(11-9-14)28-15-6-4-3-5-7-15/h3-11,17H,12,22H2,1-2H3/b19-13-
InChIKeyUGVBNKUSTZCZAT-UYRXBGFRSA-N
XLogP2.76
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 1078963
N'-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 4897530
methyl (2Z)-2-cyano-2-[4-oxo-3-(4-phenoxyphenyl)-1,3-thiazolidin-2-ylidene]acetate
CID 144675323
3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 51562434
3-chloro-N'-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]benzohydrazide
CID 3780901
(3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 1078930
(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119270
(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidine-3-carboxylic acid
CID 46206658
1-(4-phenoxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 2936672
2-hydroxy-N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 1213098
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
CID 4545161
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-phenylethylideneamino]carbamimidothioate
CID 11836544

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate?
The IUPAC name of methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate (CID 6533519) is methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate is COC(=O)/C(=C(/C)N)C1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O.
What is the InChIKey of methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate?
The InChIKey is UGVBNKUSTZCZAT-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13(22)19(21(26)27-2)17-12-18(24)23(20(17)25)14-8-10-16(11-9-14)28-15-6-4-3-5-7-15/h3-11,17H,12,22H2,1-2H3/b19-13-.
What are the key properties of methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate?
methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]but-2-enoate is sourced from PubChem (CID 6533519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).