methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate

C8H13NO2 — CID 135031640

IUPACmethyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate
SMILESC/C=C1/CN[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/b6-3+/t7-/m0/s1
InChIKeyWPVKHSDNDUBEHR-ZAXDUSRUSA-N
MW155.20 g/mol
LogP0.47
Rot. Bonds1

About methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate

methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate (PubChem CID 135031640) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate
PubChem CID135031640
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate
SMILESC/C=C1/CN[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/b6-3+/t7-/m0/s1
InChIKeyWPVKHSDNDUBEHR-ZAXDUSRUSA-N
XLogP0.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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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Related Compounds

(S)-Methyl 4-methylenepyrrolidine-2-carboxylate hcl
CID 118123598
3-Methyl-4-ethylideneproline
CID 91212199
Ethyl 4-vinylpyrrolidine-2-carboxylate
CID 129748782
Ethylideneproline
CID 129847680
(S)-Methyl 4-methylenepyrrolidine-2-carboxylate
CID 45089947
methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate
CID 123730106
ethyl (2S)-3-prop-1-en-2-ylpyrrolidine-2-carboxylate
CID 91586966
methyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-2-carboxylate
CID 131190127
methyl (2S,4E)-4-ethylidenepyrrolidin-1-ium-2-carboxylate
CID 135031639
methyl (1S,5R)-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylate;hydrochloride
CID 177798567
5-Dicyanomethylene-pyrrolidin-2-carboxylic acid, methyl ester
CID 583230
methyl (5E)-5-(cyanomethylidene)pyrrolidine-2-carboxylate
CID 5370026

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate (CID 135031640) is methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate is C/C=C1/CN[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate?
The InChIKey is WPVKHSDNDUBEHR-ZAXDUSRUSA-N. 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/b6-3+/t7-/m0/s1.
What are the key properties of methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate?
methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E)-4-ethylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 135031640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).