1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate

C17H24N2O4 — CID 53442652

IUPAC1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C(=O)OCc2ccccc2)C1N
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-15(20)13-9-10-19(14(13)18)16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11,18H2,1-3H3
InChIKeyJRBKUWVIXPIARC-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.27
Rot. Bonds3

About 1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate (PubChem CID 53442652) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
PubChem CID53442652
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C(=O)OCc2ccccc2)C1N
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-15(20)13-9-10-19(14(13)18)16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11,18H2,1-3H3
InChIKeyJRBKUWVIXPIARC-UHFFFAOYSA-N
XLogP2.27
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 3-O-tert-butyl 2-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

1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
4-O-benzyl 1-O-ethyl (3S,4R)-2-amino-3-ethoxypiperidine-1,4-dicarboxylate
CID 66677249
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476394
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
4-O,5-O-dibenzyl 1-O-tert-butyl (3aS,4R,6aR)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,4,5-tricarboxylate
CID 170612287
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 57332592

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate (CID 53442652) is 1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate is CC(C)(C)OC(=O)C1CCN(C(=O)OCc2ccccc2)C1N.
What is the InChIKey of 1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate?
The InChIKey is JRBKUWVIXPIARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-15(20)13-9-10-19(14(13)18)16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11,18H2,1-3H3.
What are the key properties of 1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 53442652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).