ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate

C14H24N2O3 — CID 80549488

IUPACethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC(N2CCOCC2)C1
InChIInChI=1S/C14H24N2O3/c1-2-19-14(17)4-3-6-15-7-5-13(12-15)16-8-10-18-11-9-16/h3-4,13H,2,5-12H2,1H3/b4-3+
InChIKeyHJQCRAHNWRZWPL-ONEGZZNKSA-N
MW268.36 g/mol
LogP0.51
Rot. Bonds5

About ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate

ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate (PubChem CID 80549488) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
PubChem CID80549488
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nameethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC(N2CCOCC2)C1
InChIInChI=1S/C14H24N2O3/c1-2-19-14(17)4-3-6-15-7-5-13(12-15)16-8-10-18-11-9-16/h3-4,13H,2,5-12H2,1H3/b4-3+
InChIKeyHJQCRAHNWRZWPL-ONEGZZNKSA-N
XLogP0.51
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate (CID 80549488) is ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCC(N2CCOCC2)C1.
What is the InChIKey of ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate?
The InChIKey is HJQCRAHNWRZWPL-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-2-19-14(17)4-3-6-15-7-5-13(12-15)16-8-10-18-11-9-16/h3-4,13H,2,5-12H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate?
ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate has a molecular weight of 268.36 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 80549488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).