methyl (E)-4-pyrrolidin-1-ylbut-2-enoate

C9H15NO2 — CID 23252884

IUPACmethyl (E)-4-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)/C=C/CN1CCCC1
InChIInChI=1S/C9H15NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h4-5H,2-3,6-8H2,1H3/b5-4+
InChIKeySCGSWLVAGCJXDN-SNAWJCMRSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds3

About methyl (E)-4-pyrrolidin-1-ylbut-2-enoate

methyl (E)-4-pyrrolidin-1-ylbut-2-enoate (PubChem CID 23252884) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (E)-4-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-pyrrolidin-1-ylbut-2-enoate
PubChem CID23252884
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (E)-4-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)/C=C/CN1CCCC1
InChIInChI=1S/C9H15NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h4-5H,2-3,6-8H2,1H3/b5-4+
InChIKeySCGSWLVAGCJXDN-SNAWJCMRSA-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 (E)-4-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of methyl (E)-4-pyrrolidin-1-ylbut-2-enoate (CID 23252884) is methyl (E)-4-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for methyl (E)-4-pyrrolidin-1-ylbut-2-enoate is COC(=O)/C=C/CN1CCCC1.
What is the InChIKey of methyl (E)-4-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is SCGSWLVAGCJXDN-SNAWJCMRSA-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/b5-4+.
What are the key properties of methyl (E)-4-pyrrolidin-1-ylbut-2-enoate?
methyl (E)-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 (E)-4-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 23252884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).