1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

C20H27NO4 — CID 11348528

IUPAC1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-5-9-16-12-13-17(18(22)25-20(2,3)4)21(16)19(23)24-14-15-10-7-6-8-11-15/h5-8,10-11,16-17H,1,9,12-14H2,2-4H3/t16-,17-/m0/s1
InChIKeyPGYOUHLMUKLJFG-IRXDYDNUSA-N
MW345.44 g/mol
LogP4.07
Rot. Bonds5

About 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 11348528) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID11348528
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-5-9-16-12-13-17(18(22)25-20(2,3)4)21(16)19(23)24-14-15-10-7-6-8-11-15/h5-8,10-11,16-17H,1,9,12-14H2,2-4H3/t16-,17-/m0/s1
InChIKeyPGYOUHLMUKLJFG-IRXDYDNUSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 11348528) is 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is PGYOUHLMUKLJFG-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-9-16-12-13-17(18(22)25-20(2,3)4)21(16)19(23)24-14-15-10-7-6-8-11-15/h5-8,10-11,16-17H,1,9,12-14H2,2-4H3/t16-,17-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11348528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).