ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate

C9H13BrO3 — CID 11379665

IUPACethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(Br)C[C@H]1C
InChIInChI=1S/C9H13BrO3/c1-3-13-9(12)7-5(2)4-6(10)8(7)11/h5-7H,3-4H2,1-2H3/t5-,6?,7?/m1/s1
InChIKeySIZRXVBXDRQAFB-GRQBKTHUSA-N
MW249.10 g/mol
LogP1.54
Rot. Bonds2

About ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate

ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate (PubChem CID 11379665) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
PubChem CID11379665
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Nameethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(Br)C[C@H]1C
InChIInChI=1S/C9H13BrO3/c1-3-13-9(12)7-5(2)4-6(10)8(7)11/h5-7H,3-4H2,1-2H3/t5-,6?,7?/m1/s1
InChIKeySIZRXVBXDRQAFB-GRQBKTHUSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100
ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate
CID 71386109
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
CID 95735382
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 156824486
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
ethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11790517
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 125485501
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate (CID 11379665) is ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1C(=O)C(Br)C[C@H]1C.
What is the InChIKey of ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is SIZRXVBXDRQAFB-GRQBKTHUSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-3-13-9(12)7-5(2)4-6(10)8(7)11/h5-7H,3-4H2,1-2H3/t5-,6?,7?/m1/s1.
What are the key properties of ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate?
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 249.10 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11379665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).