3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid

C13H17N3O4 — CID 83103492

IUPAC3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
SMILESCNC(=O)C1COCCN1c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H17N3O4/c1-15-12(17)11-7-20-5-4-16(11)10-3-2-8(13(18)19)6-9(10)14/h2-3,6,11H,4-5,7,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyKQXKWSBCEJNFFK-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.08
Rot. Bonds3

About 3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid

3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid (PubChem CID 83103492) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
PubChem CID83103492
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
SMILESCNC(=O)C1COCCN1c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H17N3O4/c1-15-12(17)11-7-20-5-4-16(11)10-3-2-8(13(18)19)6-9(10)14/h2-3,6,11H,4-5,7,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyKQXKWSBCEJNFFK-UHFFFAOYSA-N
XLogP-0.08
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-5-bromophenyl)-N-methylmorpholine-3-carboxamide
CID 83107043
2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
CID 83105182
3-amino-N-methyl-4-(3-methylmorpholin-4-yl)benzamide
CID 82989189
2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
CID 83103635
3-amino-4-(3-ethylmorpholin-4-yl)-N-methylbenzamide
CID 82989331
4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide
CID 83106146
4-(5-aminoquinolin-8-yl)-N-methylmorpholine-3-carboxamide
CID 83097175
4-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-N-methylmorpholine-3-carboxamide
CID 83097189
4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide
CID 83098502
4-(4-amino-3-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 83107171
4-(3-amino-4-chlorobenzoyl)-N-methylmorpholine-3-carboxamide
CID 83106686
4-[2-(aminomethyl)-3-chlorophenyl]-N-methylmorpholine-3-carboxamide
CID 83106780

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
The IUPAC name of 3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid (CID 83103492) is 3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid.
What is the SMILES notation for 3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
The canonical SMILES for 3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid is CNC(=O)C1COCCN1c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
The InChIKey is KQXKWSBCEJNFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15-12(17)11-7-20-5-4-16(11)10-3-2-8(13(18)19)6-9(10)14/h2-3,6,11H,4-5,7,14H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid is sourced from PubChem (CID 83103492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).