[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate

C19H20N2O6 — CID 8708857

IUPAC[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H20N2O6/c1-11-5-6-14(9-12(11)2)19(23)27-13(3)18(22)20-16-8-7-15(21(24)25)10-17(16)26-4/h5-10,13H,1-4H3,(H,20,22)/t13-/m1/s1
InChIKeyPQSFHWQWXRONAS-CYBMUJFWSA-N
MW372.38 g/mol
LogP3.40
Rot. Bonds6

About [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate (PubChem CID 8708857) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
PubChem CID8708857
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H20N2O6/c1-11-5-6-14(9-12(11)2)19(23)27-13(3)18(22)20-16-8-7-15(21(24)25)10-17(16)26-4/h5-10,13H,1-4H3,(H,20,22)/t13-/m1/s1
InChIKeyPQSFHWQWXRONAS-CYBMUJFWSA-N
XLogP3.40
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814866
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558658
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534237
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017654
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065114
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211794
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568175

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate (CID 8708857) is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The canonical SMILES for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The InChIKey is PQSFHWQWXRONAS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-11-5-6-14(9-12(11)2)19(23)27-13(3)18(22)20-16-8-7-15(21(24)25)10-17(16)26-4/h5-10,13H,1-4H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate has a molecular weight of 372.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate is sourced from PubChem (CID 8708857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).