methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate

C20H22N2O6 — CID 9003304

IUPACmethyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O6/c1-12(2)15-7-5-6-8-16(15)21-19(23)13(3)28-18-10-9-14(20(24)27-4)11-17(18)22(25)26/h5-13H,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyNQFVECHNZRVIAN-ZDUSSCGKSA-N
MW386.40 g/mol
LogP3.91
Rot. Bonds7

About methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate

methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate (PubChem CID 9003304) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate
PubChem CID9003304
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Namemethyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O6/c1-12(2)15-7-5-6-8-16(15)21-19(23)13(3)28-18-10-9-14(20(24)27-4)11-17(18)22(25)26/h5-13H,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyNQFVECHNZRVIAN-ZDUSSCGKSA-N
XLogP3.91
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.91
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

methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003328
methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003263
methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003341
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide
CID 8569316
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 8956846
2-(3-methyl-4-nitrophenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 24500733
(2S)-N-(2-methyl-3-nitrophenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 93488024
(2S)-N-(2-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941027
(2S)-N-(2-ethoxyphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941253
(2R)-2-(2-propan-2-ylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 28636193
(2S)-2-(2-propan-2-ylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 28636194
N-(2-methoxy-5-nitrophenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43875640

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate (CID 9003304) is methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate is COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate?
The InChIKey is NQFVECHNZRVIAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-12(2)15-7-5-6-8-16(15)21-19(23)13(3)28-18-10-9-14(20(24)27-4)11-17(18)22(25)26/h5-13H,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate?
methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate has a molecular weight of 386.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate is sourced from PubChem (CID 9003304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).