methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate

C8H14NO2+ — CID 135031639

IUPACmethyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate
SMILESC/C=C1/C[NH2+][C@H](C(=O)OC)C1
InChIInChI=1S/C8H13NO2/c1-3-6-4-7(9-5-6)8(10)11-2/h3,7,9H,4-5H2,1-2H3/p+1/b6-3+/t7-/m0/s1
InChIKeyWPVKHSDNDUBEHR-ZAXDUSRUSA-O
MW156.20 g/mol
LogP-0.56
Rot. Bonds1

About methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate

methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate (PubChem CID 135031639) has the molecular formula C8H14NO2+ and a molecular weight of 156.20 g/mol. Its IUPAC name is methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate
PubChem CID135031639
Molecular FormulaC8H14NO2+
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Namemethyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate
SMILESC/C=C1/C[NH2+][C@H](C(=O)OC)C1
InChIInChI=1S/C8H13NO2/c1-3-6-4-7(9-5-6)8(10)11-2/h3,7,9H,4-5H2,1-2H3/p+1/b6-3+/t7-/m0/s1
InChIKeyWPVKHSDNDUBEHR-ZAXDUSRUSA-O
XLogP-0.56
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate?
The IUPAC name of methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate (CID 135031639) is methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate is C/C=C1/C[NH2+][C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate?
The InChIKey is WPVKHSDNDUBEHR-ZAXDUSRUSA-O. The full InChI is InChI=1S/C8H13NO2/c1-3-6-4-7(9-5-6)8(10)11-2/h3,7,9H,4-5H2,1-2H3/p+1/b6-3+/t7-/m0/s1.
What are the key properties of methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate?
methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate has a molecular weight of 156.20 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 135031639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).