tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate

C11H19NO2 — CID 56849904

IUPACtert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C11H19NO2/c1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h5,8-9,12H,1,6-7H2,2-4H3/t8-,9-/m0/s1
InChIKeyZVKIAQSXZRBUHF-IUCAKERBSA-N
MW197.28 g/mol
LogP1.63
Rot. Bonds2

About tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate

tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate (PubChem CID 56849904) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate
PubChem CID56849904
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C11H19NO2/c1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h5,8-9,12H,1,6-7H2,2-4H3/t8-,9-/m0/s1
InChIKeyZVKIAQSXZRBUHF-IUCAKERBSA-N
XLogP1.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate (CID 56849904) is tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate is C=C[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate?
The InChIKey is ZVKIAQSXZRBUHF-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h5,8-9,12H,1,6-7H2,2-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate?
tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 56849904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).