[(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate

C14H15BrO6 — CID 7456670

IUPAC[(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)O[C@H]2CCOC2=O)cc1OC
InChIInChI=1S/C14H15BrO6/c1-3-19-12-9(15)6-8(7-11(12)18-2)13(16)21-10-4-5-20-14(10)17/h6-7,10H,3-5H2,1-2H3/t10-/m0/s1
InChIKeyNFNIIQAFGNRBJT-JTQLQIEISA-N
MW359.17 g/mol
LogP2.33
Rot. Bonds5

About [(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate

[(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 7456670) has the molecular formula C14H15BrO6 and a molecular weight of 359.17 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID7456670
Molecular FormulaC14H15BrO6
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name[(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)O[C@H]2CCOC2=O)cc1OC
InChIInChI=1S/C14H15BrO6/c1-3-19-12-9(15)6-8(7-11(12)18-2)13(16)21-10-4-5-20-14(10)17/h6-7,10H,3-5H2,1-2H3/t10-/m0/s1
InChIKeyNFNIIQAFGNRBJT-JTQLQIEISA-N
XLogP2.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-4-ethoxy-5-methoxy-N,N-dimethylbenzamide
CID 78784050
[(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 2411721
1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7913306
(2-oxooxolan-3-yl) 2,3,4-trimethoxybenzoate
CID 23847503
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
ethyl 6-[(3-bromo-4-ethoxy-5-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55324940
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one
CID 60889471
[(3R)-2-oxooxolan-3-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 7485301
[(3S)-2-oxooxolan-3-yl] 4-methoxynaphthalene-1-carboxylate
CID 8595816
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 7456670) is [(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)O[C@H]2CCOC2=O)cc1OC.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is NFNIIQAFGNRBJT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15BrO6/c1-3-19-12-9(15)6-8(7-11(12)18-2)13(16)21-10-4-5-20-14(10)17/h6-7,10H,3-5H2,1-2H3/t10-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 359.17 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7456670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).