ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate

C16H24BrNO2 — CID 10246741

IUPACethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C/C(C)=C/Br)CCC=C1N1CCCC1
InChIInChI=1S/C16H24BrNO2/c1-3-20-15(19)16(11-13(2)12-17)8-6-7-14(16)18-9-4-5-10-18/h7,12H,3-6,8-11H2,1-2H3/b13-12+
InChIKeyZJAUFXKXBAQEFV-OUKQBFOZSA-N
MW342.28 g/mol
LogP4.00
Rot. Bonds5

About ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate

ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate (PubChem CID 10246741) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate
PubChem CID10246741
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Nameethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C/C(C)=C/Br)CCC=C1N1CCCC1
InChIInChI=1S/C16H24BrNO2/c1-3-20-15(19)16(11-13(2)12-17)8-6-7-14(16)18-9-4-5-10-18/h7,12H,3-6,8-11H2,1-2H3/b13-12+
InChIKeyZJAUFXKXBAQEFV-OUKQBFOZSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[(E)-1-bromoprop-1-en-2-yl]-2-piperidin-1-ylcyclohex-2-ene-1-carboxylate
CID 10021144
ethyl 1-[(E)-prop-1-enyl]-2-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 10061318
Ethyl 1-prop-2-enyl-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate
CID 11776839

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate (CID 10246741) is ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate is CCOC(=O)C1(C/C(C)=C/Br)CCC=C1N1CCCC1.
What is the InChIKey of ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate?
The InChIKey is ZJAUFXKXBAQEFV-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-20-15(19)16(11-13(2)12-17)8-6-7-14(16)18-9-4-5-10-18/h7,12H,3-6,8-11H2,1-2H3/b13-12+.
What are the key properties of ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate?
ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate has a molecular weight of 342.28 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-bromo-2-methylprop-2-enyl]-2-pyrrolidin-1-ylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 10246741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).