methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate

C14H15BrO4 — CID 102364680

IUPACmethyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
SMILESCOC(=O)C1(C)CC(=O)O[C@]1(C)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrO4/c1-13(12(17)18-3)8-11(16)19-14(13,2)9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3/t13?,14-/m1/s1
InChIKeyXWXVWJDNQXGCCI-ARLHGKGLSA-N
MW327.17 g/mol
LogP2.79
Rot. Bonds2

About methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate

methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate (PubChem CID 102364680) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
PubChem CID102364680
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Namemethyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
SMILESCOC(=O)C1(C)CC(=O)O[C@]1(C)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrO4/c1-13(12(17)18-3)8-11(16)19-14(13,2)9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3/t13?,14-/m1/s1
InChIKeyXWXVWJDNQXGCCI-ARLHGKGLSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(4-methoxyphenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
CID 102364682
methyl 3-(4-bromophenyl)-5-methylidene-2-oxooxane-3-carboxylate
CID 175227884
methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 165345349
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 118720751
methyl 1-(2-amino-5-bromophenyl)cyclopropane-1-carboxylate
CID 170008442
methyl (1R,2E)-2-benzylidene-1-(4-bromophenyl)cyclopropane-1-carboxylate
CID 102295275
methyl 2-(furan-2-yl)-2-methyl-5-oxo-3-propyloxolane-3-carboxylate
CID 132510423
methyl 2-(4-bromophenyl)-5-methyl-2-morpholin-4-yl-3H-furan-4-carboxylate
CID 11315052
methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 98136866
methyl 5-(4-bromophenyl)-4-methylidene-3H-pyrazole-5-carboxylate
CID 102323566
methyl 1-(6-bromonaphthalen-2-yl)cyclopropane-1-carboxylate
CID 89448912

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate?
The IUPAC name of methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate (CID 102364680) is methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate is COC(=O)C1(C)CC(=O)O[C@]1(C)c1ccc(Br)cc1.
What is the InChIKey of methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate?
The InChIKey is XWXVWJDNQXGCCI-ARLHGKGLSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-13(12(17)18-3)8-11(16)19-14(13,2)9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3/t13?,14-/m1/s1.
What are the key properties of methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate?
methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate has a molecular weight of 327.17 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 102364680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).