(E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C20H25ClN2O7 — CID 6446114

IUPAC(E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCN(C)CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21ClN2O3.C4H4O4/c1-18(2)9-10-22-16(21)14-7-8-15(20)19(14)11-12-3-5-13(17)6-4-12;5-3(6)1-2-4(7)8/h3-6,14H,7-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m0./s1
InChIKeyAXEOLLIOXRANOZ-KZHAMYRLSA-N
MW440.88 g/mol
LogP1.65
Rot. Bonds8

About (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

(E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 6446114) has the molecular formula C20H25ClN2O7 and a molecular weight of 440.88 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID6446114
Molecular FormulaC20H25ClN2O7
Molecular Weight440.88 g/mol
Exact Mass440.14
IUPAC Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCN(C)CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21ClN2O3.C4H4O4/c1-18(2)9-10-22-16(21)14-7-8-15(20)19(14)11-12-3-5-13(17)6-4-12;5-3(6)1-2-4(7)8/h3-6,14H,7-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m0./s1
InChIKeyAXEOLLIOXRANOZ-KZHAMYRLSA-N
XLogP1.65
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-
CID 3042462
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
dimethyl (2S,4E)-4-[[(2,4-dichlorophenyl)methylamino]methylidene]-5-oxopyrrolidine-1,2-dicarboxylate
CID 156013539
(R)-1-(4-Chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40582645
l-proline, 1-((4-chlorophenyl)methyl)-5-oxo-, ammonium salt
CID 3042466
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, compd. with N-ethylethanamine (1:1)
CID 3042470
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, compd. with N-(1-methylethyl)-2-propanamine (1:1)
CID 3042471
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, compd. with N-(1-methylethyl)benzenemethanamine (1:1)
CID 3042472
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, 2-(dimethylamino)ethyl ester, (Z)-2-butenedioate (1:1)
CID 6446113
methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10833482
methyl (2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 42127465
tert-butyl (2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 44427027

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 6446114) is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is CN(C)CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is AXEOLLIOXRANOZ-KZHAMYRLSA-N. The full InChI is InChI=1S/C16H21ClN2O3.C4H4O4/c1-18(2)9-10-22-16(21)14-7-8-15(20)19(14)11-12-3-5-13(17)6-4-12;5-3(6)1-2-4(7)8/h3-6,14H,7-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
(E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 440.88 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 6446114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).