1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate

C11H20N2O4 — CID 58582417

IUPAC1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-5-7(8(12)6-13)9(14)16-4/h7-8H,5-6,12H2,1-4H3/t7-,8-/m0/s1
InChIKeyMOKVJORVJPSZHK-YUMQZZPRSA-N
MW244.29 g/mol
LogP0.35
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate (PubChem CID 58582417) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
PubChem CID58582417
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-5-7(8(12)6-13)9(14)16-4/h7-8H,5-6,12H2,1-4H3/t7-,8-/m0/s1
InChIKeyMOKVJORVJPSZHK-YUMQZZPRSA-N
XLogP0.35
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
dimethyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 10130414
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid
CID 167587673
5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 23291151
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate
CID 165489344
1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate
CID 88634274
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 3-O-methyl 4-(methylamino)piperidine-1,3-dicarboxylate
CID 83866843

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate (CID 58582417) is 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate?
The InChIKey is MOKVJORVJPSZHK-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-5-7(8(12)6-13)9(14)16-4/h7-8H,5-6,12H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate has a molecular weight of 244.29 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 58582417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).