diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate

C19H26N2O5 — CID 134230399

IUPACdiethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C)C(NCc2ccccc2)C(=O)N1C
InChIInChI=1S/C19H26N2O5/c1-5-25-17(23)19(18(24)26-6-2)13(3)15(16(22)21(19)4)20-12-14-10-8-7-9-11-14/h7-11,13,15,20H,5-6,12H2,1-4H3
InChIKeyLTSTXVZNRPNUHY-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.12
Rot. Bonds7

About diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate

diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 134230399) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID134230399
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Namediethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C)C(NCc2ccccc2)C(=O)N1C
InChIInChI=1S/C19H26N2O5/c1-5-25-17(23)19(18(24)26-6-2)13(3)15(16(22)21(19)4)20-12-14-10-8-7-9-11-14/h7-11,13,15,20H,5-6,12H2,1-4H3
InChIKeyLTSTXVZNRPNUHY-UHFFFAOYSA-N
XLogP1.12
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate (CID 134230399) is diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(C)C(NCc2ccccc2)C(=O)N1C.
What is the InChIKey of diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is LTSTXVZNRPNUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-5-25-17(23)19(18(24)26-6-2)13(3)15(16(22)21(19)4)20-12-14-10-8-7-9-11-14/h7-11,13,15,20H,5-6,12H2,1-4H3.
What are the key properties of diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate?
diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 362.43 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 134230399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).