[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

C19H20N2O8 — CID 7995141

IUPAC[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H20N2O8/c1-11(29-19(23)12-5-8-15(26-2)17(9-12)28-4)18(22)20-14-7-6-13(21(24)25)10-16(14)27-3/h5-11H,1-4H3,(H,20,22)/t11-/m0/s1
InChIKeyUUPGHGCFMDDBKO-NSHDSACASA-N
MW404.38 g/mol
LogP2.80
Rot. Bonds8

About [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (PubChem CID 7995141) has the molecular formula C19H20N2O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
PubChem CID7995141
Molecular FormulaC19H20N2O8
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H20N2O8/c1-11(29-19(23)12-5-8-15(26-2)17(9-12)28-4)18(22)20-14-7-6-13(21(24)25)10-16(14)27-3/h5-11H,1-4H3,(H,20,22)/t11-/m0/s1
InChIKeyUUPGHGCFMDDBKO-NSHDSACASA-N
XLogP2.80
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558658
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708857
[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] 4-(dimethylamino)benzoate
CID 8534237
[(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
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065114
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (CID 7995141) is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is UUPGHGCFMDDBKO-NSHDSACASA-N. The full InChI is InChI=1S/C19H20N2O8/c1-11(29-19(23)12-5-8-15(26-2)17(9-12)28-4)18(22)20-14-7-6-13(21(24)25)10-16(14)27-3/h5-11H,1-4H3,(H,20,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 404.38 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 7995141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).