[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate

C18H18N2O6 — CID 7770132

IUPAC[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O6/c1-12-4-3-5-14(10-12)19-18(22)13(2)26-17(21)11-25-16-8-6-15(7-9-16)20(23)24/h3-10,13H,11H2,1-2H3,(H,19,22)/t13-/m1/s1
InChIKeyPWDUOIKPHKCPJI-CYBMUJFWSA-N
MW358.35 g/mol
LogP2.85
Rot. Bonds7

About [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate (PubChem CID 7770132) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
PubChem CID7770132
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O6/c1-12-4-3-5-14(10-12)19-18(22)13(2)26-17(21)11-25-16-8-6-15(7-9-16)20(23)24/h3-10,13H,11H2,1-2H3,(H,19,22)/t13-/m1/s1
InChIKeyPWDUOIKPHKCPJI-CYBMUJFWSA-N
XLogP2.85
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.85
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)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770715
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855094
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 7853365
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275716
N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide
CID 43877491
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 8954579
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770110
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 46789636

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate (CID 7770132) is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate is Cc1cccc(NC(=O)[C@@H](C)OC(=O)COc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
The InChIKey is PWDUOIKPHKCPJI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12-4-3-5-14(10-12)19-18(22)13(2)26-17(21)11-25-16-8-6-15(7-9-16)20(23)24/h3-10,13H,11H2,1-2H3,(H,19,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate has a molecular weight of 358.35 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).