methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate

C13H17N3O4 — CID 83095654

IUPACmethyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCOCC1C(N)=O
InChIInChI=1S/C13H17N3O4/c1-19-13(18)9-6-8(14)2-3-10(9)16-4-5-20-7-11(16)12(15)17/h2-3,6,11H,4-5,7,14H2,1H3,(H2,15,17)
InChIKeyGUVHQYNIXOJMOL-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.25
Rot. Bonds3

About methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate

methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate (PubChem CID 83095654) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate
PubChem CID83095654
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCOCC1C(N)=O
InChIInChI=1S/C13H17N3O4/c1-19-13(18)9-6-8(14)2-3-10(9)16-4-5-20-7-11(16)12(15)17/h2-3,6,11H,4-5,7,14H2,1H3,(H2,15,17)
InChIKeyGUVHQYNIXOJMOL-UHFFFAOYSA-N
XLogP-0.25
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate?
The IUPAC name of methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate (CID 83095654) is methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate?
The canonical SMILES for methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate is COC(=O)c1cc(N)ccc1N1CCOCC1C(N)=O.
What is the InChIKey of methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate?
The InChIKey is GUVHQYNIXOJMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-19-13(18)9-6-8(14)2-3-10(9)16-4-5-20-7-11(16)12(15)17/h2-3,6,11H,4-5,7,14H2,1H3,(H2,15,17).
What are the key properties of methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate?
methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate has a molecular weight of 279.30 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate is sourced from PubChem (CID 83095654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).