diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate

C27H34N2O4 — CID 10599672

IUPACdiethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate
SMILESCCCCN1CC(c2ccccc2)C(C(=O)OCC)(C(=O)OCC)/C1=N/c1ccc(C)cc1
InChIInChI=1S/C27H34N2O4/c1-5-8-18-29-19-23(21-12-10-9-11-13-21)27(25(30)32-6-2,26(31)33-7-3)24(29)28-22-16-14-20(4)15-17-22/h9-17,23H,5-8,18-19H2,1-4H3/b28-24-
InChIKeyRSQOXYOVJYJLDJ-COOPMVRXSA-N
MW450.58 g/mol
LogP5.04
Rot. Bonds9

About diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate

diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate (PubChem CID 10599672) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate
PubChem CID10599672
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Namediethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate
SMILESCCCCN1CC(c2ccccc2)C(C(=O)OCC)(C(=O)OCC)/C1=N/c1ccc(C)cc1
InChIInChI=1S/C27H34N2O4/c1-5-8-18-29-19-23(21-12-10-9-11-13-21)27(25(30)32-6-2,26(31)33-7-3)24(29)28-22-16-14-20(4)15-17-22/h9-17,23H,5-8,18-19H2,1-4H3/b28-24-
InChIKeyRSQOXYOVJYJLDJ-COOPMVRXSA-N
XLogP5.04
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate
CID 10836683
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 169410245
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722

Frequently Asked Questions

What is the IUPAC name of diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate (CID 10599672) is diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate is CCCCN1CC(c2ccccc2)C(C(=O)OCC)(C(=O)OCC)/C1=N/c1ccc(C)cc1.
What is the InChIKey of diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate?
The InChIKey is RSQOXYOVJYJLDJ-COOPMVRXSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-5-8-18-29-19-23(21-12-10-9-11-13-21)27(25(30)32-6-2,26(31)33-7-3)24(29)28-22-16-14-20(4)15-17-22/h9-17,23H,5-8,18-19H2,1-4H3/b28-24-.
What are the key properties of diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate?
diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 10599672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).