dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate

C14H16BrNO5 — CID 91030780

IUPACdimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate
SMILESCOC(=O)C1ON(C)[C@H](c2ccc(Br)cc2)[C@H]1C(=O)OC
InChIInChI=1S/C14H16BrNO5/c1-16-11(8-4-6-9(15)7-5-8)10(13(17)19-2)12(21-16)14(18)20-3/h4-7,10-12H,1-3H3/t10-,11-,12?/m1/s1
InChIKeyQUOJETFQNZLTLM-XFKKCKKNSA-N
MW358.19 g/mol
LogP1.70
Rot. Bonds3

About dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate

dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate (PubChem CID 91030780) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate
PubChem CID91030780
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Namedimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate
SMILESCOC(=O)C1ON(C)[C@H](c2ccc(Br)cc2)[C@H]1C(=O)OC
InChIInChI=1S/C14H16BrNO5/c1-16-11(8-4-6-9(15)7-5-8)10(13(17)19-2)12(21-16)14(18)20-3/h4-7,10-12H,1-3H3/t10-,11-,12?/m1/s1
InChIKeyQUOJETFQNZLTLM-XFKKCKKNSA-N
XLogP1.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl 3-(4-bromophenyl)-2-methyloxazinane-4,4-dicarboxylate
CID 12172783
dimethyl (3S,4S,5R)-2-methyl-3-(4-methylphenyl)-1,2-oxazolidine-4,5-dicarboxylate
CID 91603229
dimethyl (3aR,6R)-6-(4-bromophenyl)-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-5,5-dicarboxylate
CID 101851655
Dimethyl cis-2-methyl-3-p-tolylisoxazolidine-4,5-dicarboxylate
CID 139076309
(3R,4S,5R)-Dimethyl trans-3-(4-bromophenyl)-2-methylisoxazolidine-4,5-dicarboxylate
CID 139077190
dimethyl (3R,4S,5R)-2-methyl-3-phenyl-1,2-oxazolidine-4,5-dicarboxylate
CID 11231289
dimethyl (3S,4R,5S)-3-phenyl-1,2-oxazolidine-4,5-dicarboxylate
CID 11277080
dimethyl (3R,4S,5R)-3-phenyl-1,2-oxazolidine-4,5-dicarboxylate
CID 11369103
dimethyl (3R)-3-(4-bromophenyl)-2,6-dimethyloxazinane-4,4-dicarboxylate
CID 12172786
dimethyl (3R,4S,5S)-3-phenyl-1,2-oxazolidine-4,5-dicarboxylate
CID 15190737
dimethyl (3S,4R,5S)-3-cyclopenta-1,4-dien-1-yl-2-methyl-1,2-oxazolidine-4,5-dicarboxylate
CID 21857326
dimethyl (3S,4R,5R)-3-cyclopenta-1,4-dien-1-yl-2-methyl-1,2-oxazolidine-4,5-dicarboxylate
CID 21857328

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate?
The IUPAC name of dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate (CID 91030780) is dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate is COC(=O)C1ON(C)[C@H](c2ccc(Br)cc2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate?
The InChIKey is QUOJETFQNZLTLM-XFKKCKKNSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-16-11(8-4-6-9(15)7-5-8)10(13(17)19-2)12(21-16)14(18)20-3/h4-7,10-12H,1-3H3/t10-,11-,12?/m1/s1.
What are the key properties of dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate?
dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate has a molecular weight of 358.19 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4R)-3-(4-bromophenyl)-2-methyl-1,2-oxazolidine-4,5-dicarboxylate is sourced from PubChem (CID 91030780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).