methyl (E)-3-pyrrolidin-1-ylbut-2-enoate

C9H15NO2 — CID 5380259

IUPACmethyl (E)-3-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)/C=C(\C)N1CCCC1
InChIInChI=1S/C9H15NO2/c1-8(7-9(11)12-2)10-5-3-4-6-10/h7H,3-6H2,1-2H3/b8-7+
InChIKeyUTIVUPFHBDCEGI-BQYQJAHWSA-N
MW169.22 g/mol
LogP1.16
Rot. Bonds2

About methyl (E)-3-pyrrolidin-1-ylbut-2-enoate

methyl (E)-3-pyrrolidin-1-ylbut-2-enoate (PubChem CID 5380259) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (E)-3-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-pyrrolidin-1-ylbut-2-enoate
PubChem CID5380259
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (E)-3-pyrrolidin-1-ylbut-2-enoate
SMILESCOC(=O)/C=C(\C)N1CCCC1
InChIInChI=1S/C9H15NO2/c1-8(7-9(11)12-2)10-5-3-4-6-10/h7H,3-6H2,1-2H3/b8-7+
InChIKeyUTIVUPFHBDCEGI-BQYQJAHWSA-N
XLogP1.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.16
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)-3-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of methyl (E)-3-pyrrolidin-1-ylbut-2-enoate (CID 5380259) is methyl (E)-3-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for methyl (E)-3-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for methyl (E)-3-pyrrolidin-1-ylbut-2-enoate is COC(=O)/C=C(\C)N1CCCC1.
What is the InChIKey of methyl (E)-3-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is UTIVUPFHBDCEGI-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(7-9(11)12-2)10-5-3-4-6-10/h7H,3-6H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-pyrrolidin-1-ylbut-2-enoate?
methyl (E)-3-pyrrolidin-1-ylbut-2-enoate has a molecular weight of 169.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 5380259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).