3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid

C14H17BrN2O4 — CID 104959743

IUPAC3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
SMILESC[C@@H]1CN(C(=O)Nc2c(Br)cccc2C(=O)O)C[C@H](C)O1
InChIInChI=1S/C14H17BrN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-10(13(18)19)4-3-5-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)/t8-,9+
InChIKeyUFXDICVRQDQUPL-DTORHVGOSA-N
MW357.20 g/mol
LogP2.79
Rot. Bonds2

About 3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid

3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid (PubChem CID 104959743) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
PubChem CID104959743
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
SMILESC[C@@H]1CN(C(=O)Nc2c(Br)cccc2C(=O)O)C[C@H](C)O1
InChIInChI=1S/C14H17BrN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-10(13(18)19)4-3-5-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)/t8-,9+
InChIKeyUFXDICVRQDQUPL-DTORHVGOSA-N
XLogP2.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid (CID 104959743) is 3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid is C[C@@H]1CN(C(=O)Nc2c(Br)cccc2C(=O)O)C[C@H](C)O1.
What is the InChIKey of 3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid?
The InChIKey is UFXDICVRQDQUPL-DTORHVGOSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-10(13(18)19)4-3-5-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)/t8-,9+.
What are the key properties of 3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid?
3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 104959743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).