[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate

C17H16N2O6 — CID 7504367

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6/c1-11(16(20)18-14-5-3-4-6-15(14)24-2)25-17(21)12-7-9-13(10-8-12)19(22)23/h3-11H,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyRGUDKEZMPLAFDD-NSHDSACASA-N
MW344.32 g/mol
LogP2.79
Rot. Bonds6

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate (PubChem CID 7504367) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
PubChem CID7504367
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6/c1-11(16(20)18-14-5-3-4-6-15(14)24-2)25-17(21)12-7-9-13(10-8-12)19(22)23/h3-11H,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyRGUDKEZMPLAFDD-NSHDSACASA-N
XLogP2.79
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.79
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

[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(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
[(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
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7478119
[(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] 3,4-dimethylbenzoate
CID 8708857
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2117709
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate (CID 7504367) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate is COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The InChIKey is RGUDKEZMPLAFDD-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N2O6/c1-11(16(20)18-14-5-3-4-6-15(14)24-2)25-17(21)12-7-9-13(10-8-12)19(22)23/h3-11H,1-2H3,(H,18,20)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate has a molecular weight of 344.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 7504367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).