1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate

C21H21NO7 — CID 8020855

IUPAC1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)O[C@H](C)C(=O)c2cc(C)c(C)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H21NO7/c1-11-6-13(3)18(7-12(11)2)19(23)14(4)29-21(25)16-8-15(20(24)28-5)9-17(10-16)22(26)27/h6-10,14H,1-5H3/t14-/m1/s1
InChIKeyGGBRXFRQFRMQBM-CQSZACIVSA-N
MW399.40 g/mol
LogP3.73
Rot. Bonds6

About 1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate

1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 8020855) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID8020855
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)O[C@H](C)C(=O)c2cc(C)c(C)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H21NO7/c1-11-6-13(3)18(7-12(11)2)19(23)14(4)29-21(25)16-8-15(20(24)28-5)9-17(10-16)22(26)27/h6-10,14H,1-5H3/t14-/m1/s1
InChIKeyGGBRXFRQFRMQBM-CQSZACIVSA-N
XLogP3.73
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.73
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

3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020853
3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 16796602
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269567
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454886
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16541323
3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778762
1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 2649894
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650727
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate (CID 8020855) is 1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)O[C@H](C)C(=O)c2cc(C)c(C)cc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is GGBRXFRQFRMQBM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21NO7/c1-11-6-13(3)18(7-12(11)2)19(23)14(4)29-21(25)16-8-15(20(24)28-5)9-17(10-16)22(26)27/h6-10,14H,1-5H3/t14-/m1/s1.
What are the key properties of 1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 399.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 8020855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).