diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate

C26H32N2O4 — CID 10836683

IUPACdiethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate
SMILESCCCCN1CC(c2ccccc2)C(C(=O)OCC)(C(=O)OCC)/C1=N/c1ccccc1
InChIInChI=1S/C26H32N2O4/c1-4-7-18-28-19-22(20-14-10-8-11-15-20)26(24(29)31-5-2,25(30)32-6-3)23(28)27-21-16-12-9-13-17-21/h8-17,22H,4-7,18-19H2,1-3H3/b27-23-
InChIKeyXVPKFTBBLNDEQH-VYIQYICTSA-N
MW436.55 g/mol
LogP4.73
Rot. Bonds9

About diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate

diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate (PubChem CID 10836683) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate
PubChem CID10836683
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Namediethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate
SMILESCCCCN1CC(c2ccccc2)C(C(=O)OCC)(C(=O)OCC)/C1=N/c1ccccc1
InChIInChI=1S/C26H32N2O4/c1-4-7-18-28-19-22(20-14-10-8-11-15-20)26(24(29)31-5-2,25(30)32-6-3)23(28)27-21-16-12-9-13-17-21/h8-17,22H,4-7,18-19H2,1-3H3/b27-23-
InChIKeyXVPKFTBBLNDEQH-VYIQYICTSA-N
XLogP4.73
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.73
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-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate
CID 10599672
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
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 (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722
tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212303

Frequently Asked Questions

What is the IUPAC name of diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate?
The IUPAC name of diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate (CID 10836683) is diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate?
The canonical SMILES for diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate is CCCCN1CC(c2ccccc2)C(C(=O)OCC)(C(=O)OCC)/C1=N/c1ccccc1.
What is the InChIKey of diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate?
The InChIKey is XVPKFTBBLNDEQH-VYIQYICTSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-4-7-18-28-19-22(20-14-10-8-11-15-20)26(24(29)31-5-2,25(30)32-6-3)23(28)27-21-16-12-9-13-17-21/h8-17,22H,4-7,18-19H2,1-3H3/b27-23-.
What are the key properties of diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate?
diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate has a molecular weight of 436.55 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-butyl-4-phenyl-2-phenyliminopyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 10836683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).