benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate

C22H21NO4 — CID 11100561

IUPACbenzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)C1CCCN1C(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H21NO4/c24-20(13-14-21(25)27-16-17-8-3-1-4-9-17)19-12-7-15-23(19)22(26)18-10-5-2-6-11-18/h1-6,8-11,13-14,19H,7,12,15-16H2/b14-13+
InChIKeyWMKFJODMEFLDPY-BUHFOSPRSA-N
MW363.41 g/mol
LogP3.16
Rot. Bonds6

About benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate

benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate (PubChem CID 11100561) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate
PubChem CID11100561
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namebenzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)C1CCCN1C(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H21NO4/c24-20(13-14-21(25)27-16-17-8-3-1-4-9-17)19-12-7-15-23(19)22(26)18-10-5-2-6-11-18/h1-6,8-11,13-14,19H,7,12,15-16H2/b14-13+
InChIKeyWMKFJODMEFLDPY-BUHFOSPRSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate 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

benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 150631043
benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95233575
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
(2S)-1-benzoylpyrrolidine-2-carboxylate
CID 6988238
benzyl (2S)-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 10599446
phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone
CID 11415596
benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54082754
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 95233599
(2S)-1-benzoyl-N-methoxypyrrolidine-2-carboxamide
CID 11345650
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate?
The IUPAC name of benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate (CID 11100561) is benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate.
What is the SMILES notation for benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate?
The canonical SMILES for benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate is O=C(/C=C/C(=O)C1CCCN1C(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate?
The InChIKey is WMKFJODMEFLDPY-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H21NO4/c24-20(13-14-21(25)27-16-17-8-3-1-4-9-17)19-12-7-15-23(19)22(26)18-10-5-2-6-11-18/h1-6,8-11,13-14,19H,7,12,15-16H2/b14-13+.
What are the key properties of benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate?
benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate has a molecular weight of 363.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-(1-benzoylpyrrolidin-2-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 11100561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).