methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate

C19H20N2O6 — CID 9003263

IUPACmethyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-11-5-6-12(2)15(9-11)20-18(22)13(3)27-17-8-7-14(19(23)26-4)10-16(17)21(24)25/h5-10,13H,1-4H3,(H,20,22)/t13-/m0/s1
InChIKeyIOCFCFQSYIKKAJ-ZDUSSCGKSA-N
MW372.38 g/mol
LogP3.40
Rot. Bonds6

About methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate

methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate (PubChem CID 9003263) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate
PubChem CID9003263
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namemethyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-11-5-6-12(2)15(9-11)20-18(22)13(3)27-17-8-7-14(19(23)26-4)10-16(17)21(24)25/h5-10,13H,1-4H3,(H,20,22)/t13-/m0/s1
InChIKeyIOCFCFQSYIKKAJ-ZDUSSCGKSA-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

(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate
CID 9003304
methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003328
(2R)-N-(2-bromo-4-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941347
methyl 3-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548597
methyl 3-methoxy-4-[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8729011
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941065
(2R)-N-(4-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8560082
(2R)-N-(2,5-dimethylphenyl)-2-(2-formyl-4-nitrophenoxy)propanamide
CID 8733164
2-(2,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 4944716
(2S)-N-(2-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941027
(2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8558864

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
The IUPAC name of methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate (CID 9003263) is methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate is COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
The InChIKey is IOCFCFQSYIKKAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-11-5-6-12(2)15(9-11)20-18(22)13(3)27-17-8-7-14(19(23)26-4)10-16(17)21(24)25/h5-10,13H,1-4H3,(H,20,22)/t13-/m0/s1.
What are the key properties of methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate 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 methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate is sourced from PubChem (CID 9003263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).