ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate

C11H19NO2 — CID 67188097

IUPACethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)CN1CCCC1
InChIInChI=1S/C11H19NO2/c1-3-14-11(13)8-10(2)9-12-6-4-5-7-12/h8H,3-7,9H2,1-2H3/b10-8+
InChIKeyQQFQYHVJFRLBJS-CSKARUKUSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds4

About ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate

ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate (PubChem CID 67188097) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate
PubChem CID67188097
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)CN1CCCC1
InChIInChI=1S/C11H19NO2/c1-3-14-11(13)8-10(2)9-12-6-4-5-7-12/h8H,3-7,9H2,1-2H3/b10-8+
InChIKeyQQFQYHVJFRLBJS-CSKARUKUSA-N
XLogP1.59
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 ≤ 51.59
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 ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate (CID 67188097) is ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate is CCOC(=O)/C=C(\C)CN1CCCC1.
What is the InChIKey of ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is QQFQYHVJFRLBJS-CSKARUKUSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-14-11(13)8-10(2)9-12-6-4-5-7-12/h8H,3-7,9H2,1-2H3/b10-8+.
What are the key properties of ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate?
ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate has a molecular weight of 197.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methyl-4-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 67188097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).