ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate

C10H14BrF2NO2 — CID 23236711

IUPACethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate
SMILESCCOC(=O)/C=C(/N1CCCC1)C(F)(F)Br
InChIInChI=1S/C10H14BrF2NO2/c1-2-16-9(15)7-8(10(11,12)13)14-5-3-4-6-14/h7H,2-6H2,1H3/b8-7+
InChIKeyWLUCSOHXNWVOCK-BQYQJAHWSA-N
MW298.13 g/mol
LogP2.52
Rot. Bonds4

About ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate

ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate (PubChem CID 23236711) has the molecular formula C10H14BrF2NO2 and a molecular weight of 298.13 g/mol. Its IUPAC name is ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate
PubChem CID23236711
Molecular FormulaC10H14BrF2NO2
Molecular Weight298.13 g/mol
Exact Mass297.02
IUPAC Nameethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate
SMILESCCOC(=O)/C=C(/N1CCCC1)C(F)(F)Br
InChIInChI=1S/C10H14BrF2NO2/c1-2-16-9(15)7-8(10(11,12)13)14-5-3-4-6-14/h7H,2-6H2,1H3/b8-7+
InChIKeyWLUCSOHXNWVOCK-BQYQJAHWSA-N
XLogP2.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-piperidin-1-ylbut-2-enoate
CID 692003
ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate
CID 15002816
methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate
CID 134848242
ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
diethyl (Z)-2-[(E)-2-pyrrolidin-1-ylprop-1-enyl]but-2-enedioate
CID 164676347
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 121234650
ethyl (Z)-3-cyclohexyl-3-fluoroprop-2-enoate
CID 138979949
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate (CID 23236711) is ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate is CCOC(=O)/C=C(/N1CCCC1)C(F)(F)Br.
What is the InChIKey of ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is WLUCSOHXNWVOCK-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H14BrF2NO2/c1-2-16-9(15)7-8(10(11,12)13)14-5-3-4-6-14/h7H,2-6H2,1H3/b8-7+.
What are the key properties of ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate?
ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate has a molecular weight of 298.13 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 23236711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).