methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate

C20H20N2O6 — CID 36597374

IUPACmethyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)c1ccc(N2CCO[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O6/c1-13-12-21(9-10-28-13)17-8-7-14(11-18(17)22(25)26)19(23)15-5-3-4-6-16(15)20(24)27-2/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m1/s1
InChIKeyRIXVFGRAOQYHLN-CYBMUJFWSA-N
MW384.39 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate

methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate (PubChem CID 36597374) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate
PubChem CID36597374
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Namemethyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)c1ccc(N2CCO[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O6/c1-13-12-21(9-10-28-13)17-8-7-14(11-18(17)22(25)26)19(23)15-5-3-4-6-16(15)20(24)27-2/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m1/s1
InChIKeyRIXVFGRAOQYHLN-CYBMUJFWSA-N
XLogP2.84
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 122048615
(1R)-1-[4-(2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 55185182
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
CID 62974876
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate
CID 7494298
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid
CID 81204138
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
3-amino-N-methyl-4-(2-methylmorpholin-4-yl)benzamide
CID 82989034

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate?
The IUPAC name of methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate (CID 36597374) is methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate?
The canonical SMILES for methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate is COC(=O)c1ccccc1C(=O)c1ccc(N2CCO[C@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate?
The InChIKey is RIXVFGRAOQYHLN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-13-12-21(9-10-28-13)17-8-7-14(11-18(17)22(25)26)19(23)15-5-3-4-6-16(15)20(24)27-2/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate?
methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate has a molecular weight of 384.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate is sourced from PubChem (CID 36597374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).