3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid

C13H16N2O5 — CID 81204204

IUPAC3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)N2CCOC(CO)C2)c1
InChIInChI=1S/C13H16N2O5/c16-8-11-7-15(4-5-20-11)13(19)14-10-3-1-2-9(6-10)12(17)18/h1-3,6,11,16H,4-5,7-8H2,(H,14,19)(H,17,18)
InChIKeyRGTVEBGIONGHNL-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.61
Rot. Bonds3

About 3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid

3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid (PubChem CID 81204204) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid
PubChem CID81204204
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)N2CCOC(CO)C2)c1
InChIInChI=1S/C13H16N2O5/c16-8-11-7-15(4-5-20-11)13(19)14-10-3-1-2-9(6-10)12(17)18/h1-3,6,11,16H,4-5,7-8H2,(H,14,19)(H,17,18)
InChIKeyRGTVEBGIONGHNL-UHFFFAOYSA-N
XLogP0.61
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 79831809
3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]-4-methylbenzoic acid
CID 81197872
2-[(dimethylamino)methyl]-N-[3-(methylcarbamoyl)phenyl]morpholine-4-carboxamide
CID 154798666
(2S)-N-(3-benzamidophenyl)-2-[(dimethylamino)methyl]morpholine-4-carboxamide
CID 164634604
N-(4-fluoro-3-pyrrol-1-ylphenyl)-2-(hydroxymethyl)morpholine-4-carboxamide
CID 71861217
2-(aminomethyl)-N-(3-methylphenyl)morpholine-4-carboxamide
CID 61337014
2-ethyl-N-(3-phenoxyphenyl)morpholine-4-carboxamide
CID 75405540
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61192662
N-(2-fluorophenyl)-2-(hydroxymethyl)morpholine-4-carboxamide
CID 79831251
2-[4-[3-(cyclopropanecarbonylamino)benzoyl]morpholin-2-yl]acetic acid
CID 119247768
N-[2-[2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]benzamide
CID 81209103
3-bromo-N-[2-[2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]benzamide
CID 81198209

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid (CID 81204204) is 3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)N2CCOC(CO)C2)c1.
What is the InChIKey of 3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid?
The InChIKey is RGTVEBGIONGHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-8-11-7-15(4-5-20-11)13(19)14-10-3-1-2-9(6-10)12(17)18/h1-3,6,11,16H,4-5,7-8H2,(H,14,19)(H,17,18).
What are the key properties of 3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid?
3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 81204204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).