ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate

C12H19BrO4 — CID 11141312

IUPACethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CCC[C@H]1OC(CBr)OCC
InChIInChI=1S/C12H19BrO4/c1-3-15-11(8-13)17-10-7-5-6-9(10)12(14)16-4-2/h6,10-11H,3-5,7-8H2,1-2H3/t10-,11?/m1/s1
InChIKeySMCRDUCUNLBJGE-NFJWQWPMSA-N
MW307.18 g/mol
LogP2.41
Rot. Bonds7

About ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate

ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate (PubChem CID 11141312) has the molecular formula C12H19BrO4 and a molecular weight of 307.18 g/mol. Its IUPAC name is ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate
PubChem CID11141312
Molecular FormulaC12H19BrO4
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Nameethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CCC[C@H]1OC(CBr)OCC
InChIInChI=1S/C12H19BrO4/c1-3-15-11(8-13)17-10-7-5-6-9(10)12(14)16-4-2/h6,10-11H,3-5,7-8H2,1-2H3/t10-,11?/m1/s1
InChIKeySMCRDUCUNLBJGE-NFJWQWPMSA-N
XLogP2.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[(5S)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
CID 21773480
[(1R)-1-[(5S)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
CID 21773482
[(1R)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
CID 21773483
[(1R)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
CID 21773481
[(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
CID 162843270
[(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
CID 162959838
Zrbiijnqslhraq-uhfffaoysa-
CID 11138069
Ethyl 2-propyl-2,5-dihydrofuran-3-carboxylate
CID 44240895
1-(5-oxo-2H-furan-4-yl)butyl acetate
CID 13902462
3-(1'-Acetoxybutyl)-5-hydroxy-5-methyl-2(5h)-furanone
CID 129864041
2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one
CID 548770
1-(4-Bromo-5-methoxy-5-methyl-2-oxofuran-3-yl)butyl acetate
CID 21729102

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate?
The IUPAC name of ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate (CID 11141312) is ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate?
The canonical SMILES for ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate is CCOC(=O)C1=CCC[C@H]1OC(CBr)OCC.
What is the InChIKey of ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate?
The InChIKey is SMCRDUCUNLBJGE-NFJWQWPMSA-N. The full InChI is InChI=1S/C12H19BrO4/c1-3-15-11(8-13)17-10-7-5-6-9(10)12(14)16-4-2/h6,10-11H,3-5,7-8H2,1-2H3/t10-,11?/m1/s1.
What are the key properties of ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate?
ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate has a molecular weight of 307.18 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-(2-bromo-1-ethoxyethoxy)cyclopentene-1-carboxylate is sourced from PubChem (CID 11141312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).