2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C17H23NO4 — CID 11472242

IUPAC2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-7-10-14(18)15(19)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyDFBLOFPQNCBVTI-AWEZNQCLSA-N
MW305.37 g/mol
LogP3.13
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 11472242) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID11472242
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-7-10-14(18)15(19)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyDFBLOFPQNCBVTI-AWEZNQCLSA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 11472242) is 2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is DFBLOFPQNCBVTI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-7-10-14(18)15(19)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 305.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11472242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).