[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate

C21H22N2O7 — CID 7196372

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7/c1-14(24)16-9-11-17(12-10-16)29-13-5-8-20(25)30-15(2)21(26)22-18-6-3-4-7-19(18)23(27)28/h3-4,6-7,9-12,15H,5,8,13H2,1-2H3,(H,22,26)/t15-/m1/s1
InChIKeyPDBZWGZBXSQZLW-OAHLLOKOSA-N
MW414.41 g/mol
LogP3.53
Rot. Bonds10

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate (PubChem CID 7196372) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
PubChem CID7196372
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7/c1-14(24)16-9-11-17(12-10-16)29-13-5-8-20(25)30-15(2)21(26)22-18-6-3-4-7-19(18)23(27)28/h3-4,6-7,9-12,15H,5,8,13H2,1-2H3,(H,22,26)/t15-/m1/s1
InChIKeyPDBZWGZBXSQZLW-OAHLLOKOSA-N
XLogP3.53
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840639
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139404
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579689
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
2-(4-ethoxyphenoxy)-N-(2-nitrophenyl)propanamide
CID 53267271
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788772
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729394
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196348

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate (CID 7196372) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate is CC(=O)c1ccc(OCCCC(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate?
The InChIKey is PDBZWGZBXSQZLW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-14(24)16-9-11-17(12-10-16)29-13-5-8-20(25)30-15(2)21(26)22-18-6-3-4-7-19(18)23(27)28/h3-4,6-7,9-12,15H,5,8,13H2,1-2H3,(H,22,26)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 414.41 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate is sourced from PubChem (CID 7196372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).