3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid

C16H22BrNO3 — CID 102768228

IUPAC3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
SMILESCC1(C)CN(Cc2ccc(C(=O)O)cc2Br)CC(C)(C)O1
InChIInChI=1S/C16H22BrNO3/c1-15(2)9-18(10-16(3,4)21-15)8-12-6-5-11(14(19)20)7-13(12)17/h5-7H,8-10H2,1-4H3,(H,19,20)
InChIKeyRPIIZWQFYUACTH-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.54
Rot. Bonds3

About 3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid

3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid (PubChem CID 102768228) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
PubChem CID102768228
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
SMILESCC1(C)CN(Cc2ccc(C(=O)O)cc2Br)CC(C)(C)O1
InChIInChI=1S/C16H22BrNO3/c1-15(2)9-18(10-16(3,4)21-15)8-12-6-5-11(14(19)20)7-13(12)17/h5-7H,8-10H2,1-4H3,(H,19,20)
InChIKeyRPIIZWQFYUACTH-UHFFFAOYSA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid
CID 102766198
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058
3-bromo-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 136575207
3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
CID 102767086
3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767768
3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 102768108
4-bromo-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 102744368
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
CID 102766078
3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid
CID 154740414

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid (CID 102768228) is 3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid is CC1(C)CN(Cc2ccc(C(=O)O)cc2Br)CC(C)(C)O1.
What is the InChIKey of 3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid?
The InChIKey is RPIIZWQFYUACTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-15(2)9-18(10-16(3,4)21-15)8-12-6-5-11(14(19)20)7-13(12)17/h5-7H,8-10H2,1-4H3,(H,19,20).
What are the key properties of 3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid?
3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid has a molecular weight of 356.26 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 102768228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).