methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate

C8H13NO2 — CID 11829675

IUPACmethyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@H]1CC[C@@H](C(=O)OC)N1
InChIInChI=1S/C8H13NO2/c1-3-6-4-5-7(9-6)8(10)11-2/h3,6-7,9H,1,4-5H2,2H3/t6-,7-/m0/s1
InChIKeyJWXSBIOUYKUTEH-BQBZGAKWSA-N
MW155.20 g/mol
LogP0.47
Rot. Bonds2

About methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate

methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate (PubChem CID 11829675) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate
PubChem CID11829675
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@H]1CC[C@@H](C(=O)OC)N1
InChIInChI=1S/C8H13NO2/c1-3-6-4-5-7(9-6)8(10)11-2/h3,6-7,9H,1,4-5H2,2H3/t6-,7-/m0/s1
InChIKeyJWXSBIOUYKUTEH-BQBZGAKWSA-N
XLogP0.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.47
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 methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate (CID 11829675) is methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate is C=C[C@H]1CC[C@@H](C(=O)OC)N1.
What is the InChIKey of methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate?
The InChIKey is JWXSBIOUYKUTEH-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-6-4-5-7(9-6)8(10)11-2/h3,6-7,9H,1,4-5H2,2H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate?
methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-ethenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11829675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).