methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate

C14H20N2O4 — CID 81219672

IUPACmethyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CO)OCC2C)c(N)c1
InChIInChI=1S/C14H20N2O4/c1-9-8-20-11(7-17)6-16(9)13-4-3-10(5-12(13)15)14(18)19-2/h3-5,9,11,17H,6-8,15H2,1-2H3
InChIKeyCQMFXRFWELYGRS-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.64
Rot. Bonds3

About methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate

methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate (PubChem CID 81219672) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate
PubChem CID81219672
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CO)OCC2C)c(N)c1
InChIInChI=1S/C14H20N2O4/c1-9-8-20-11(7-17)6-16(9)13-4-3-10(5-12(13)15)14(18)19-2/h3-5,9,11,17H,6-8,15H2,1-2H3
InChIKeyCQMFXRFWELYGRS-UHFFFAOYSA-N
XLogP0.64
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.64
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

3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-N-methylbenzamide
CID 82999726
[4-(2-amino-5-methoxyphenyl)-5-methylmorpholin-2-yl]methanol
CID 81205715
1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone
CID 81204142
[4-(4-amino-2-methylphenyl)-5-methylmorpholin-2-yl]methanol
CID 81206220
[4-(2-amino-5-chlorophenyl)-5-methylmorpholin-2-yl]methanol
CID 113315842
3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 82804864
methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate
CID 97094800
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
CID 104500812
methyl 3-amino-4-(2-ethylmorpholin-4-yl)benzoate
CID 61306954
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenesulfonamide
CID 81205568

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate (CID 81219672) is methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate is COC(=O)c1ccc(N2CC(CO)OCC2C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate?
The InChIKey is CQMFXRFWELYGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-8-20-11(7-17)6-16(9)13-4-3-10(5-12(13)15)14(18)19-2/h3-5,9,11,17H,6-8,15H2,1-2H3.
What are the key properties of methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate?
methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate has a molecular weight of 280.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate is sourced from PubChem (CID 81219672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).