tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate

C22H26N2O2 — CID 59637372

IUPACtert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C1=N\c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2/c1-22(2,3)26-21(25)24-15-7-10-20(24)23-19-13-11-18(12-14-19)16-17-8-5-4-6-9-17/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3/b23-20+
InChIKeyIXBIVUCGCIOQPA-BSYVCWPDSA-N
MW350.46 g/mol
LogP5.34
Rot. Bonds3

About tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate

tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate (PubChem CID 59637372) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate
PubChem CID59637372
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C1=N\c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2/c1-22(2,3)26-21(25)24-15-7-10-20(24)23-19-13-11-18(12-14-19)16-17-8-5-4-6-9-17/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3/b23-20+
InChIKeyIXBIVUCGCIOQPA-BSYVCWPDSA-N
XLogP5.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate (CID 59637372) is tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC/C1=N\c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate?
The InChIKey is IXBIVUCGCIOQPA-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-22(2,3)26-21(25)24-15-7-10-20(24)23-19-13-11-18(12-14-19)16-17-8-5-4-6-9-17/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3/b23-20+.
What are the key properties of tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate?
tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate is sourced from PubChem (CID 59637372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).