methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate

C14H18N2O4 — CID 104774364

IUPACmethyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C14H18N2O4/c1-9-3-4-10(7-11(9)15)13(17)16-5-6-20-8-12(16)14(18)19-2/h3-4,7,12H,5-6,8,15H2,1-2H3
InChIKeyKTNSCOIGEYHYJZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.59
Rot. Bonds2

About methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate

methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate (PubChem CID 104774364) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate
PubChem CID104774364
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C14H18N2O4/c1-9-3-4-10(7-11(9)15)13(17)16-5-6-20-8-12(16)14(18)19-2/h3-4,7,12H,5-6,8,15H2,1-2H3
InChIKeyKTNSCOIGEYHYJZ-UHFFFAOYSA-N
XLogP0.59
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.59
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-(4-amino-3-methylbenzoyl)morpholine-3-carboxylate
CID 104774380
methyl 4-(3-amino-4-bromobenzoyl)morpholine-3-carboxylate
CID 104774410
methyl (3R)-4-(3-hydroxy-4-methylbenzoyl)morpholine-3-carboxylate
CID 124603692
methyl 4-(3-chlorobenzoyl)morpholine-3-carboxylate
CID 113247579
methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate
CID 104774409
methyl 4-(3-amino-5-bromobenzoyl)morpholine-3-carboxylate
CID 104774362
4-(4-amino-3-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 83107171
methyl 4-(6-methoxypyridine-3-carbonyl)morpholine-3-carboxylate
CID 115670220
4-(4-amino-3-methoxybenzoyl)morpholine-3-carboxamide
CID 104783187
4-(3-amino-4-chlorobenzoyl)-N-methylmorpholine-3-carboxamide
CID 83106686
methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate
CID 104774422
methyl 4-(4-amino-1-methylpyrrole-2-carbonyl)morpholine-3-carboxylate
CID 104774354

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate (CID 104774364) is methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)c1ccc(C)c(N)c1.
What is the InChIKey of methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate?
The InChIKey is KTNSCOIGEYHYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-3-4-10(7-11(9)15)13(17)16-5-6-20-8-12(16)14(18)19-2/h3-4,7,12H,5-6,8,15H2,1-2H3.
What are the key properties of methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate?
methyl 4-(3-amino-4-methylbenzoyl)morpholine-3-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 0.59, 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-4-methylbenzoyl)morpholine-3-carboxylate is sourced from PubChem (CID 104774364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).