(4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate

C21H23BrN2O5 — CID 142177000

IUPAC(4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
SMILESCc1ccc(COC(=O)N2CCO[C@H](CNC(=O)c3ccc(O)c(Br)c3)C2)cc1
InChIInChI=1S/C21H23BrN2O5/c1-14-2-4-15(5-3-14)13-29-21(27)24-8-9-28-17(12-24)11-23-20(26)16-6-7-19(25)18(22)10-16/h2-7,10,17,25H,8-9,11-13H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyGZRLFZPURJPHPD-QGZVFWFLSA-N
MW463.33 g/mol
LogP3.23
Rot. Bonds5

About (4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate

(4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate (PubChem CID 142177000) has the molecular formula C21H23BrN2O5 and a molecular weight of 463.33 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
PubChem CID142177000
Molecular FormulaC21H23BrN2O5
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC Name(4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
SMILESCc1ccc(COC(=O)N2CCO[C@H](CNC(=O)c3ccc(O)c(Br)c3)C2)cc1
InChIInChI=1S/C21H23BrN2O5/c1-14-2-4-15(5-3-14)13-29-21(27)24-8-9-28-17(12-24)11-23-20(26)16-6-7-19(25)18(22)10-16/h2-7,10,17,25H,8-9,11-13H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyGZRLFZPURJPHPD-QGZVFWFLSA-N
XLogP3.23
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

(4-phenylphenyl)methyl (2R)-2-[[(4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 58933856
(3-fluorophenyl)methyl 2-[[(4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 58933722
(4-fluorophenyl)methyl 2-[[(2-chloro-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 69418707
(4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 58933863
4-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 49094811
benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107254957
(4-methylphenyl)methyl 4-[[(4-acetylbenzoyl)amino]methyl]piperidine-1-carboxylate
CID 58933564
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
3-amino-4-bromo-N-[(4-ethylmorpholin-2-yl)methyl]benzamide
CID 114398949
(4-methylphenyl)methyl 4-[[[4-(2-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58933569
benzyl 2-[(2,2-dimethylpropylamino)methyl]morpholine-4-carboxylate
CID 107254724
benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107254903

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate (CID 142177000) is (4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate is Cc1ccc(COC(=O)N2CCO[C@H](CNC(=O)c3ccc(O)c(Br)c3)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate?
The InChIKey is GZRLFZPURJPHPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23BrN2O5/c1-14-2-4-15(5-3-14)13-29-21(27)24-8-9-28-17(12-24)11-23-20(26)16-6-7-19(25)18(22)10-16/h2-7,10,17,25H,8-9,11-13H2,1H3,(H,23,26)/t17-/m1/s1.
What are the key properties of (4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate?
(4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate has a molecular weight of 463.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 142177000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).