[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate

C19H21N3O6 — CID 8534237

IUPAC[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H21N3O6/c1-12(28-19(24)13-5-7-14(8-6-13)21(2)3)18(23)20-16-10-9-15(22(25)26)11-17(16)27-4/h5-12H,1-4H3,(H,20,23)/t12-/m0/s1
InChIKeyHCAHLLCUMOSDHQ-LBPRGKRZSA-N
MW387.39 g/mol
LogP2.85
Rot. Bonds7

About [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate (PubChem CID 8534237) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
PubChem CID8534237
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H21N3O6/c1-12(28-19(24)13-5-7-14(8-6-13)21(2)3)18(23)20-16-10-9-15(22(25)26)11-17(16)27-4/h5-12H,1-4H3,(H,20,23)/t12-/m0/s1
InChIKeyHCAHLLCUMOSDHQ-LBPRGKRZSA-N
XLogP2.85
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
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-(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
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708857
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017654
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211794
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558658
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
The IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate (CID 8534237) is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
The canonical SMILES for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
The InChIKey is HCAHLLCUMOSDHQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-12(28-19(24)13-5-7-14(8-6-13)21(2)3)18(23)20-16-10-9-15(22(25)26)11-17(16)27-4/h5-12H,1-4H3,(H,20,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate has a molecular weight of 387.39 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 8534237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).