methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate

C13H17N3O4 — CID 104774409

IUPACmethyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H17N3O4/c1-19-13(18)11-7-20-5-4-16(11)12(17)9-3-2-8(14)6-10(9)15/h2-3,6,11H,4-5,7,14-15H2,1H3
InChIKeyYSHNCBMMNCOFEO-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.14
Rot. Bonds2

About methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate

methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate (PubChem CID 104774409) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate
PubChem CID104774409
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H17N3O4/c1-19-13(18)11-7-20-5-4-16(11)12(17)9-3-2-8(14)6-10(9)15/h2-3,6,11H,4-5,7,14-15H2,1H3
InChIKeyYSHNCBMMNCOFEO-UHFFFAOYSA-N
XLogP-0.14
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-amino-3-methylbenzoyl)morpholine-3-carboxylate
CID 104774380
methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate
CID 104774364
methyl 4-(2-amino-3-methoxybenzoyl)morpholine-3-carboxylate
CID 104774421
methyl 4-(4-fluoro-2-hydroxybenzoyl)morpholine-3-carboxylate
CID 103889289
methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate
CID 104774410
4-(4-amino-2-methylbenzoyl)morpholine-3-carboxamide
CID 83094286
4-(4-amino-2-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 83107032
methyl 4-(4-amino-1-methylpyrrole-2-carbonyl)morpholine-3-carboxylate
CID 104774354
methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate
CID 104774873
methyl 4-(3-amino-5-bromobenzoyl)morpholine-3-carboxylate
CID 104774362
methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate
CID 104774422
4-(2-amino-4-bromobenzoyl)-N-methylmorpholine-3-carboxamide
CID 83098009

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate (CID 104774409) is methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)c1ccc(N)cc1N.
What is the InChIKey of methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate?
The InChIKey is YSHNCBMMNCOFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-19-13(18)11-7-20-5-4-16(11)12(17)9-3-2-8(14)6-10(9)15/h2-3,6,11H,4-5,7,14-15H2,1H3.
What are the key properties of methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate?
methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate has a molecular weight of 279.30 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate is sourced from PubChem (CID 104774409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).