3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid

C12H13Br2NO4S — CID 102844496

IUPAC3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid
SMILESCC(C)N1C(=O)COC(C(=O)O)C1c1cc(Br)c(Br)s1
InChIInChI=1S/C12H13Br2NO4S/c1-5(2)15-8(16)4-19-10(12(17)18)9(15)7-3-6(13)11(14)20-7/h3,5,9-10H,4H2,1-2H3,(H,17,18)
InChIKeyKRLFIQXIGIPIFS-UHFFFAOYSA-N
MW427.11 g/mol
LogP3.03
Rot. Bonds3

About 3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid

3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid (PubChem CID 102844496) has the molecular formula C12H13Br2NO4S and a molecular weight of 427.11 g/mol. Its IUPAC name is 3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid
PubChem CID102844496
Molecular FormulaC12H13Br2NO4S
Molecular Weight427.11 g/mol
Exact Mass424.89
IUPAC Name3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid
SMILESCC(C)N1C(=O)COC(C(=O)O)C1c1cc(Br)c(Br)s1
InChIInChI=1S/C12H13Br2NO4S/c1-5(2)15-8(16)4-19-10(12(17)18)9(15)7-3-6(13)11(14)20-7/h3,5,9-10H,4H2,1-2H3,(H,17,18)
InChIKeyKRLFIQXIGIPIFS-UHFFFAOYSA-N
XLogP3.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.11
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(5-Bromothiophen-2-yl)butanoyl]morpholine-2-carboxylic acid
CID 61735541
4-(4,5-Dibromothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 61738510
4-Ethyl-3-(5-ethylthiophen-2-yl)-5-oxomorpholine-2-carboxylic acid
CID 64064803
3-(2,5-Dimethylthiophen-3-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid
CID 64064809
4-Tert-butyl-5-oxo-3-thiophen-2-ylmorpholine-2-carboxylic acid
CID 64064815
3-(5-Ethylthiophen-2-yl)-4-(2-methylpropyl)-5-oxomorpholine-2-carboxylic acid
CID 64064818
3-(4-Bromothiophen-2-yl)-4-ethyl-5-oxomorpholine-2-carboxylic acid
CID 64064992
3-(4-Bromothiophen-2-yl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid
CID 64065005
3-(5-Bromothiophen-2-yl)-4-(2-methoxyethyl)-5-oxomorpholine-2-carboxylic acid
CID 64065010
3-(5-Bromothiophen-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid
CID 64065185
3-(5-Methylthiophen-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid
CID 64065187
3-(4-Bromothiophen-2-yl)-4-tert-butyl-5-oxomorpholine-2-carboxylic acid
CID 64065197

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid?
The IUPAC name of 3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid (CID 102844496) is 3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid.
What is the SMILES notation for 3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid?
The canonical SMILES for 3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid is CC(C)N1C(=O)COC(C(=O)O)C1c1cc(Br)c(Br)s1.
What is the InChIKey of 3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid?
The InChIKey is KRLFIQXIGIPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO4S/c1-5(2)15-8(16)4-19-10(12(17)18)9(15)7-3-6(13)11(14)20-7/h3,5,9-10H,4H2,1-2H3,(H,17,18).
What are the key properties of 3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid?
3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid has a molecular weight of 427.11 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid is sourced from PubChem (CID 102844496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).