methyl 4-pyrrolidin-1-ylbut-2-enoate

C9H15NO2 — CID 74034220

IUPACmethyl 4-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)C=CCN1CCCC1
InChIInChI=1S/C9H15NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h4-5H,2-3,6-8H2,1H3
InChIKeySCGSWLVAGCJXDN-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds3

About methyl 4-pyrrolidin-1-ylbut-2-enoate

methyl 4-pyrrolidin-1-ylbut-2-enoate (PubChem CID 74034220) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 4-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-pyrrolidin-1-ylbut-2-enoate
PubChem CID74034220
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 4-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)C=CCN1CCCC1
InChIInChI=1S/C9H15NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h4-5H,2-3,6-8H2,1H3
InChIKeySCGSWLVAGCJXDN-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of methyl 4-pyrrolidin-1-ylbut-2-enoate (CID 74034220) is methyl 4-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for methyl 4-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for methyl 4-pyrrolidin-1-ylbut-2-enoate is COC(=O)C=CCN1CCCC1.
What is the InChIKey of methyl 4-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is SCGSWLVAGCJXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h4-5H,2-3,6-8H2,1H3.
What are the key properties of methyl 4-pyrrolidin-1-ylbut-2-enoate?
methyl 4-pyrrolidin-1-ylbut-2-enoate has a molecular weight of 169.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 74034220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).