diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate

C17H24N2O4 — CID 10519739

IUPACdiethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@](N)(C(=O)OCC)CN1Cc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-3-22-15(20)14-10-17(18,16(21)23-4-2)12-19(14)11-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12,18H2,1-2H3/t14-,17-/m1/s1
InChIKeyOYQUDSOGMHYDBL-RHSMWYFYSA-N
MW320.39 g/mol
LogP1.08
Rot. Bonds6

About diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate

diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate (PubChem CID 10519739) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate
PubChem CID10519739
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namediethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@](N)(C(=O)OCC)CN1Cc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-3-22-15(20)14-10-17(18,16(21)23-4-2)12-19(14)11-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12,18H2,1-2H3/t14-,17-/m1/s1
InChIKeyOYQUDSOGMHYDBL-RHSMWYFYSA-N
XLogP1.08
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Benzyl-APDC
CID 15508178
N-Benzyl-L-proline ethyl ester
CID 688177
N-Benzyl-D-proline ethyl ester
CID 688176
(2R,4R)-4-Amino-1-biphenyl-2-ylmethyl-pyrrolidine-2,4-dicarboxylic acid
CID 44302608
(2R,4R)-4-Amino-1-biphenyl-4-ylmethyl-pyrrolidine-2,4-dicarboxylic acid
CID 44302913
(2R,4R)-4-Amino-1-(3-phenyl-propyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44302929
(2R,4R)-4-Amino-1-phenethyl-pyrrolidine-2,4-dicarboxylic acid
CID 44302930
(2R,4R)-4-amino-1-benzhydrylpyrrolidine-2,4-dicarboxylic acid
CID 49799828
Methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate dihydrochloride
CID 170912315
Ethyl 1-benzyl-5-(methoxymethyl)-4-oxopyrrolidine-3-carboxylate
CID 273746
(4R)-4-amino-1-[carboxy(phenyl)methyl]pyrrolidine-2,4-dicarboxylic acid
CID 49824272
2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate (CID 10519739) is diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@H]1C[C@](N)(C(=O)OCC)CN1Cc1ccccc1.
What is the InChIKey of diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate?
The InChIKey is OYQUDSOGMHYDBL-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-22-15(20)14-10-17(18,16(21)23-4-2)12-19(14)11-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12,18H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate?
diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 10519739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).