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

C13H17N3O4 — CID 83103635

IUPAC2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
SMILESCNC(=O)C1COCCN1c1cccc(C(=O)O)c1N
InChIInChI=1S/C13H17N3O4/c1-15-12(17)10-7-20-6-5-16(10)9-4-2-3-8(11(9)14)13(18)19/h2-4,10H,5-7,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyIEMNZOUWJVDSCD-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.08
Rot. Bonds3

About 2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid

2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid (PubChem CID 83103635) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
PubChem CID83103635
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
SMILESCNC(=O)C1COCCN1c1cccc(C(=O)O)c1N
InChIInChI=1S/C13H17N3O4/c1-15-12(17)10-7-20-6-5-16(10)9-4-2-3-8(11(9)14)13(18)19/h2-4,10H,5-7,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyIEMNZOUWJVDSCD-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
The IUPAC name of 2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid (CID 83103635) is 2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid.
What is the SMILES notation for 2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
The canonical SMILES for 2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid is CNC(=O)C1COCCN1c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
The InChIKey is IEMNZOUWJVDSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15-12(17)10-7-20-6-5-16(10)9-4-2-3-8(11(9)14)13(18)19/h2-4,10H,5-7,14H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
2-amino-3-[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 2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid is sourced from PubChem (CID 83103635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).