ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate

C20H20N2O5 — CID 1147346

IUPACethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](Nc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C20H20N2O5/c1-3-27-20(25)13-4-8-15(9-5-13)22-18(23)12-17(19(22)24)21-14-6-10-16(26-2)11-7-14/h4-11,17,21H,3,12H2,1-2H3/t17-/m0/s1
InChIKeySXSGGQQKBDYTRH-KRWDZBQOSA-N
MW368.39 g/mol
LogP2.62
Rot. Bonds6

About ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 1147346) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID1147346
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Nameethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](Nc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C20H20N2O5/c1-3-27-20(25)13-4-8-15(9-5-13)22-18(23)12-17(19(22)24)21-14-6-10-16(26-2)11-7-14/h4-11,17,21H,3,12H2,1-2H3/t17-/m0/s1
InChIKeySXSGGQQKBDYTRH-KRWDZBQOSA-N
XLogP2.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 3367041
ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27891590
(3S)-3-(4-bromoanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860132
1-(4-iodophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 2877177
(3R)-1-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)anilino]pyrrolidine-2,5-dione
CID 2058986
methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27762789
(3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 986889
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153
ethyl 4-[(3R)-2,5-dioxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-1-yl]benzoate
CID 27356759
(3R)-3-(4-methoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 691645
ethyl 4-[(3S)-3-(1-adamantylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7459837
ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27892820

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 1147346) is ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H](Nc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is SXSGGQQKBDYTRH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-27-20(25)13-4-8-15(9-5-13)22-18(23)12-17(19(22)24)21-14-6-10-16(26-2)11-7-14/h4-11,17,21H,3,12H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 368.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 1147346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).