methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate

C8H9BrO4 — CID 51002842

IUPACmethyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1OC(=O)C=C1Br
InChIInChI=1S/C8H9BrO4/c1-12-7(10)3-2-6-5(9)4-8(11)13-6/h4,6H,2-3H2,1H3/t6-/m1/s1
InChIKeyYHOUBGRCTWLEFY-ZCFIWIBFSA-N
MW249.06 g/mol
LogP1.14
Rot. Bonds3

About methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate

methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate (PubChem CID 51002842) has the molecular formula C8H9BrO4 and a molecular weight of 249.06 g/mol. Its IUPAC name is methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate
PubChem CID51002842
Molecular FormulaC8H9BrO4
Molecular Weight249.06 g/mol
Exact Mass247.97
IUPAC Namemethyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1OC(=O)C=C1Br
InChIInChI=1S/C8H9BrO4/c1-12-7(10)3-2-6-5(9)4-8(11)13-6/h4,6H,2-3H2,1H3/t6-/m1/s1
InChIKeyYHOUBGRCTWLEFY-ZCFIWIBFSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3,4-dibromo-5-oxo-2H-furan-2-yl)methyl]prop-2-enoate
CID 9974481
5-[(Z)-1-bromohept-1-enyl]oxolan-2-one
CID 11832179
5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one
CID 134900567
3-bromo-2-butyl-2H-furan-5-one
CID 15864905
1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate
CID 53483238
3-bromo-2-[(Z)-2-bromoethenyl]-4-propyl-2H-furan-5-one
CID 56836365
3-bromo-2-[(Z)-2-bromoprop-1-enyl]-4-propyl-2H-furan-5-one
CID 56836366
3-bromo-2-(2-bromoethenyl)-4-propyl-2H-furan-5-one
CID 76417016
3-bromo-2-(2-bromoprop-1-enyl)-4-propyl-2H-furan-5-one
CID 76417017
Acetyl 3-(5-oxooxolan-2-yl)prop-2-enoate
CID 91600741
Propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918322
methyl (E)-4-(2-bromoethoxy)hept-5-enoate
CID 156431078

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate?
The IUPAC name of methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate (CID 51002842) is methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate is COC(=O)CC[C@H]1OC(=O)C=C1Br.
What is the InChIKey of methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate?
The InChIKey is YHOUBGRCTWLEFY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H9BrO4/c1-12-7(10)3-2-6-5(9)4-8(11)13-6/h4,6H,2-3H2,1H3/t6-/m1/s1.
What are the key properties of methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate?
methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate has a molecular weight of 249.06 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate is sourced from PubChem (CID 51002842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).