methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate

C13H14F2N2O4 — CID 104774422

IUPACmethyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C13H14F2N2O4/c1-20-13(19)9-6-21-5-4-17(9)12(18)10-7(14)2-3-8(16)11(10)15/h2-3,9H,4-6,16H2,1H3
InChIKeyCXQROUZMPLUMEC-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.56
Rot. Bonds2

About methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate

methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate (PubChem CID 104774422) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate
PubChem CID104774422
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Namemethyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C13H14F2N2O4/c1-20-13(19)9-6-21-5-4-17(9)12(18)10-7(14)2-3-8(16)11(10)15/h2-3,9H,4-6,16H2,1H3
InChIKeyCXQROUZMPLUMEC-UHFFFAOYSA-N
XLogP0.56
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-fluoro-6-hydroxybenzoyl)morpholine-3-carboxylate
CID 104919956
methyl 4-(4-amino-3-methylbenzoyl)morpholine-3-carboxylate
CID 104774380
methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate
CID 104774364
methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate
CID 104774409
methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate
CID 104774410
methyl 4-(3-fluoropyridine-4-carbonyl)morpholine-3-carboxylate
CID 115670106
methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate
CID 115868973
methyl 4-(4-fluoro-2-hydroxybenzoyl)morpholine-3-carboxylate
CID 103889289
methyl 4-(2-amino-3-methoxybenzoyl)morpholine-3-carboxylate
CID 104774421
methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
CID 115670141
methyl 4-(4-amino-1-methylpyrrole-2-carbonyl)morpholine-3-carboxylate
CID 104774354
methyl 4-(3-chlorobenzoyl)morpholine-3-carboxylate
CID 113247579

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate (CID 104774422) is methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)c1c(F)ccc(N)c1F.
What is the InChIKey of methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate?
The InChIKey is CXQROUZMPLUMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-20-13(19)9-6-21-5-4-17(9)12(18)10-7(14)2-3-8(16)11(10)15/h2-3,9H,4-6,16H2,1H3.
What are the key properties of methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate?
methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate has a molecular weight of 300.26 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate is sourced from PubChem (CID 104774422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).