benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate

C23H27NO2 — CID 164853611

IUPACbenzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate
SMILESC=CCCC1(Cc2ccccc2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO2/c1-2-3-15-23(18-20-11-6-4-7-12-20)16-10-17-24(23)22(25)26-19-21-13-8-5-9-14-21/h2,4-9,11-14H,1,3,10,15-19H2
InChIKeyWFUAEBHQOZXXSL-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.37
Rot. Bonds7

About benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate

benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate (PubChem CID 164853611) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate
PubChem CID164853611
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Namebenzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate
SMILESC=CCCC1(Cc2ccccc2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO2/c1-2-3-15-23(18-20-11-6-4-7-12-20)16-10-17-24(23)22(25)26-19-21-13-8-5-9-14-21/h2,4-9,11-14H,1,3,10,15-19H2
InChIKeyWFUAEBHQOZXXSL-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-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

benzyl 2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate
CID 11588792
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141321626
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854
benzyl 1,9-diazaspiro[3.5]nonane-1-carboxylate
CID 71741476
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate (CID 164853611) is benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate is C=CCCC1(Cc2ccccc2)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate?
The InChIKey is WFUAEBHQOZXXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-2-3-15-23(18-20-11-6-4-7-12-20)16-10-17-24(23)22(25)26-19-21-13-8-5-9-14-21/h2,4-9,11-14H,1,3,10,15-19H2.
What are the key properties of benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate?
benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-2-but-3-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 164853611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).