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

C20H25FN2O7 — CID 6446113

IUPAC(E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCN(C)CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21FN2O3.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
InChIKeySKNAULRVDBQZSI-KZHAMYRLSA-N
MW424.43 g/mol
LogP1.13
Rot. Bonds8

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

(E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 6446113) has the molecular formula C20H25FN2O7 and a molecular weight of 424.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID6446113
Molecular FormulaC20H25FN2O7
Molecular Weight424.43 g/mol
Exact Mass424.16
IUPAC Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCN(C)CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21FN2O3.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
InChIKeySKNAULRVDBQZSI-KZHAMYRLSA-N
XLogP1.13
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-
CID 3042461
1-(4-Fluorobenzyl)-5-oxoproline
CID 3327927
(S)-Methyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10998904
l-Proline, N-(4-fluorobenzoyl)-, methyl ester
CID 531399
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, methyl ester
CID 3042457
N-benzyl-2-[(3R,5Z,13R)-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201779
2-[(3S,5Z,13S)-2,10-bis(oxidanylidene)-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)ethanamide
CID 44201785
Ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46942996
Ethyl 1-(2-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49792277
(S)-tert-butyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10564332
methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 42127453
l-proline, 1-((4-fluorophenyl)methyl)-5-oxo-, ammonium salt
CID 3042465

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 6446113) is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is CN(C)CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(F)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-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is SKNAULRVDBQZSI-KZHAMYRLSA-N. The full InChI is InChI=1S/C16H21FN2O3.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-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
(E)-but-2-enedioic acid;2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 1.13, 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-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 6446113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).