methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate

C11H19NO2 — CID 117267338

IUPACmethyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate
SMILESCCN1CCC(/C=C\CC(=O)OC)C1
InChIInChI=1S/C11H19NO2/c1-3-12-8-7-10(9-12)5-4-6-11(13)14-2/h4-5,10H,3,6-9H2,1-2H3/b5-4-
InChIKeyLSPRKKMBBBAYGN-PLNGDYQASA-N
MW197.28 g/mol
LogP1.45
Rot. Bonds4

About methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate

methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate (PubChem CID 117267338) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate
PubChem CID117267338
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate
SMILESCCN1CCC(/C=C\CC(=O)OC)C1
InChIInChI=1S/C11H19NO2/c1-3-12-8-7-10(9-12)5-4-6-11(13)14-2/h4-5,10H,3,6-9H2,1-2H3/b5-4-
InChIKeyLSPRKKMBBBAYGN-PLNGDYQASA-N
XLogP1.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
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 (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate?
The IUPAC name of methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate (CID 117267338) is methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate.
What is the SMILES notation for methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate?
The canonical SMILES for methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate is CCN1CCC(/C=C\CC(=O)OC)C1.
What is the InChIKey of methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate?
The InChIKey is LSPRKKMBBBAYGN-PLNGDYQASA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-12-8-7-10(9-12)5-4-6-11(13)14-2/h4-5,10H,3,6-9H2,1-2H3/b5-4-.
What are the key properties of methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate?
methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate has a molecular weight of 197.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(1-ethylpyrrolidin-3-yl)but-3-enoate is sourced from PubChem (CID 117267338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).