[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate

C19H20N2O6 — CID 9139404

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-13-6-5-7-15(12-13)26-11-10-18(22)27-14(2)19(23)20-16-8-3-4-9-17(16)21(24)25/h3-9,12,14H,10-11H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyHTFCREMYEKEIFD-CQSZACIVSA-N
MW372.38 g/mol
LogP3.24
Rot. Bonds8

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate (PubChem CID 9139404) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
PubChem CID9139404
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-13-6-5-7-15(12-13)26-11-10-18(22)27-14(2)19(23)20-16-8-3-4-9-17(16)21(24)25/h3-9,12,14H,10-11H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyHTFCREMYEKEIFD-CQSZACIVSA-N
XLogP3.24
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.24
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

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840639
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 42985973
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196372
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139334
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
CID 7147973
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918508
2-(3-methylphenoxy)-N-(2-nitrophenyl)acetamide
CID 4531468
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
CID 46619102
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570461
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139387
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840308

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate (CID 9139404) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate is Cc1cccc(OCCC(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate?
The InChIKey is HTFCREMYEKEIFD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-13-6-5-7-15(12-13)26-11-10-18(22)27-14(2)19(23)20-16-8-3-4-9-17(16)21(24)25/h3-9,12,14H,10-11H2,1-2H3,(H,20,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate has a molecular weight of 372.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate is sourced from PubChem (CID 9139404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).