diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate

C18H25NO4 — CID 70324739

IUPACdiethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC1(C)C(=O)OCC
InChIInChI=1S/C18H25NO4/c1-4-22-16(20)15-12-19(11-14-9-7-6-8-10-14)13-18(15,3)17(21)23-5-2/h6-10,15H,4-5,11-13H2,1-3H3
InChIKeyOKAIVXLYLSIPHQ-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.25
Rot. Bonds6

About diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate

diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate (PubChem CID 70324739) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
PubChem CID70324739
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namediethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC1(C)C(=O)OCC
InChIInChI=1S/C18H25NO4/c1-4-22-16(20)15-12-19(11-14-9-7-6-8-10-14)13-18(15,3)17(21)23-5-2/h6-10,15H,4-5,11-13H2,1-3H3
InChIKeyOKAIVXLYLSIPHQ-UHFFFAOYSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-benzyl-5-azaspiro[2.5]octane-8-carboxylate
CID 135289880
ethyl (4R)-1-benzyl-3,3-difluoropiperidine-4-carboxylate
CID 124709143
ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
CID 86328916
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 98073444
ethyl 7-benzyl-2,7-diazabicyclo[3.3.1]nonane-5-carboxylate
CID 71510995
ethyl 1-benzyl-3-methyl-4-methylidenepiperidine-3-carboxylate
CID 135019118
propyl 2-benzyl-2-azaspiro[4.5]decane-4-carboxylate
CID 167224628
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate (CID 70324739) is diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate is CCOC(=O)C1CN(Cc2ccccc2)CC1(C)C(=O)OCC.
What is the InChIKey of diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate?
The InChIKey is OKAIVXLYLSIPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-22-16(20)15-12-19(11-14-9-7-6-8-10-14)13-18(15,3)17(21)23-5-2/h6-10,15H,4-5,11-13H2,1-3H3.
What are the key properties of diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate?
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 70324739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).