[(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate

C10H13BrO4 — CID 158906098

IUPAC[(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate
SMILESCCC(=O)O[C@@H]1C=C[C@H](OC(=O)CBr)C1
InChIInChI=1S/C10H13BrO4/c1-2-9(12)14-7-3-4-8(5-7)15-10(13)6-11/h3-4,7-8H,2,5-6H2,1H3/t7-,8+/m1/s1
InChIKeyRJVDQSDPBVOMID-SFYZADRCSA-N
MW277.11 g/mol
LogP1.57
Rot. Bonds4

About [(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate

[(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate (PubChem CID 158906098) has the molecular formula C10H13BrO4 and a molecular weight of 277.11 g/mol. Its IUPAC name is [(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate.

Molecular Properties

Compound Name[(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate
PubChem CID158906098
Molecular FormulaC10H13BrO4
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name[(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate
SMILESCCC(=O)O[C@@H]1C=C[C@H](OC(=O)CBr)C1
InChIInChI=1S/C10H13BrO4/c1-2-9(12)14-7-3-4-8(5-7)15-10(13)6-11/h3-4,7-8H,2,5-6H2,1H3/t7-,8+/m1/s1
InChIKeyRJVDQSDPBVOMID-SFYZADRCSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate?
The IUPAC name of [(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate (CID 158906098) is [(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate.
What is the SMILES notation for [(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate?
The canonical SMILES for [(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate is CCC(=O)O[C@@H]1C=C[C@H](OC(=O)CBr)C1.
What is the InChIKey of [(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate?
The InChIKey is RJVDQSDPBVOMID-SFYZADRCSA-N. The full InChI is InChI=1S/C10H13BrO4/c1-2-9(12)14-7-3-4-8(5-7)15-10(13)6-11/h3-4,7-8H,2,5-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of [(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate?
[(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate has a molecular weight of 277.11 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(2-bromoacetyl)oxycyclopent-2-en-1-yl] propanoate is sourced from PubChem (CID 158906098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).